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Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2021/2022 Supramolecular gels are large structures or networks formed by the self-assembly of small organic molecules, called low molecular weight gelators (LMWGs), by noncovalent interactions, like π-π stacking, hydrogen bonding, van der Waals interactions, ion pairing, solvophobic forces and coordination. Due to these interactions, the organic molecules are organized into fibers that immobilize the solvent in the interstices of a solid matrix. As a result, a viscoelastic semi-solid is obtained [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2021/2022 The term cluster was introduced in 1964 by F. A. Cotton to designate a finite group of metal atoms which are held together primarily, or at least to a significant extent, by direct bonds between metal atoms.1 Nowadays, polynuclear transition metal clusters constitute a broad class of coordination compounds with applications in different fields such as molecular electronics, magnetism, luminescence, non-linear optics and catalysis. Transition metal clusters can be classified according to the electronic nature of the metal into electronically rich and electronically poor. The former are constituted by transition metals located at the right side of the periodic table in low oxidation states and are bound to acceptor ligands such as carbonyls (CO), nitric oxide (NO), hydrides (H-), phosphines (PR3) and cyclopentadienyl (Cp). The most representative family of electronically rich complex clusters are the carbonyl ones [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 A class of material that has great interest is the inorganic semiconductors that are defined as inorganic solids capable of changing their conductivity, passing from an insulator to a conductor. Inorganic semiconductors figure prominently in many current technologies, and they will play an important role in enabling a host of future applications. In this context, metal oxides as semiconductors are an important area of research because almost all contemporary electronic technologies involve the use of these materials. They have attracted huge attention due to their unique material properties and their practical applications in chemistry, physics, materials science, biology, and medicine. This TFG addresses recent investigations performed on different metal oxide semiconductors to find a relationship between the material properties (photocatalytic and biocide activities). In particular, the most representative metal oxides as well as metal oxides composed of Ag have been presented as photocatalytic and biocide-based materials. An understanding of the corresponding mechanisms is obtained based on the presence of reactive oxygen species (ROS). ROS are the significant players, generated from the electron transfer process involving O2 and the bond making/breaking processes associated to H2O, in the development and function of photocatalytic and biocide materials. As case example the representative ZnO metal oxide has been selected.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 The development of new glass-ceramic tiles by sinter-crystallization method have been investigated using solid wastes (ceramic polishing, soda-lime-silicate glass, eggshell, mussel shell and industrial sludge’s). Chemical compositions of wastes and glass-ceramic samples were studied by X-ray fluorescence (XRF) and thermal analysis (TG/DSC). Structural characterization by X-ray diffraction (XRD) measurement revealed the crystalline phases depending on process parameters. The morphology of glass ceramic samples was characterized by scanning electron microscopy (SEM/EDX). The apparent density values were between 1,47 and 1,79 g/cm3 . Flexural strength values range between 52,09 and 97,76 N/mm2 . The experimental compositions allowed reutilizing residues to produce high mechanical resistance glass ceramic tiles with suitable properties and environmental profits.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 Aims 1- To provide an overview of the concepts of classical computation and quantum mechanics on which quantum computing is based. 2- Introduce the basic ideas about quantum computing and expose its main differences with classical computing. 3- To program different examples of quantum computation with 3-qubit systems, as well as Grover's search algorithm.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 The nutritional value of foods has been evaluated to assess whether the theoretical value obtained through computational calculations correlates with the one provided on the food labeling. For this purpose, the combustion reactions for several components of foods have been calculated using different computational methods: AM1, xTB, SCC-DFTB, B3LYP, and PBE/D3(BJ).

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 The work carried out in this study consists of a preliminary introductory step in the area of computational chemistry in order to apply the knowledge acquired, and to be able to model different inhibitors of the system responsible for vascular endothelial growth known as "Vascular Endothelial Growth Factor Receptor-2” (VEGFR-2) involved in the angiogenesis process that takes place in cancer cells.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 The main objective of this project is to compare crystalline properties and structures of nitrates, sulphates and phosphates of Co(II) and Ni(II). Cobalt (Z = 27) and nickel (Z = 28) are transition metals. They present a valence shell with multiple electrons, cobalt is a d7 and nickel is a d8 , so they have the ability to give or receive electrons. Moreover, they can also change their oxidation state, being +2 the most common one, but they can also appear in the neutral form (0), +1 and +3. In few compounds, cobalt can present an oxidation state of +4. When studying the different structures, it is important to remark that they can form multiple polymorphs and appear in different symmetries, so there are plenty of possibilities. For example, phosphates are divided in diphosphates [M2P2O7] and orthophosphates [M3P2O8]. The studied structures are: trigonal Co(NO3)2, trigonal Ni(NO3)2 and cubic Ni(NO3)2; both α and β-CoSO4 and β-NiSO4; both monoclinic α and β-Co2P2O7 and both monoclinic α and β-Ni2P2O7; stable Co3P2O8 and metastable Co3P2O8 and Ni3P2O8. Each structure has particular properties, so the main objective of this paper is to determine which are the most common ones and see how they vary when changing the main ion (Co and Ni) and changing their crystalline structures.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2020/2021 N-Heterocyclic carbenes (from now on NHCs) are neutral compounds containing a divalent carbon atom with six valence electrons and being part of a nitrogen atom containing heterocycle. Four electrons are involved in σ-bonds and the other two remain at the central carbon. Their incomplete electron octet and their coordinative unsaturation, render free carbenes unstable. Indeed, they were considered only as highly reactive transient intermediates for decades. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 The possible inhibitors of the programmed cell-1/programmed cell ligand-1(PD-1/PD-L1) system are going to be exposed in this review. For this purpose, what PD-1 means, where it can be found and why inhibit it are going to be exposed. The programmed cell death protein 1 (PD-1)/programmed cell death ligand 1 (PD-L1) are two protein system that form an immune checkpoint (ICP) that has been considered as a significant cancer therapy target. So, the first definition that has to be identified is cancer. Cancer is the name given to a group of related diseases in which abnormal cells divide without control and can invade nearby tissues. In all types of cancer, some of the body's cells begin to divide without stopping and spread to surrounding tissues, they have unlimited growth and expands locally by invasion and systematically by metastasis. Cancer can start almost anywhere in the human body, which is made up of trillions of cells. Normally, human cells grow and divide to form new cells as the body needs them and when normal cells die, new cells replace them. However, in cancer, this orderly process goes tousled. As cells become more and more abnormal, old or damaged cells survive when they should die, and new cells are form when they are not needed. These extra cells can divide without interruption and can form masses called tumors1 . This fact is called cancerogenesis (see Figure 1).

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Cholesterol (Figure 1) is a sterol waxy, fat-like substance that's found in all the cells in our body. Our body needs some cholesterol to make steroid hormones, vitamin D, and substances that help our digestion. Our body makes all the cholesterol it needs and it is byosynthesized by all animal cells. Cholesterol is an essential structural component of animal cell membranes. If you have too much cholesterol in your blood, it can combine with other substances in the blood to form plaque. Plaque sticks to the walls of your arteries. This buildup of plaque is known as atherosclerosis. It can lead to coronary artery disease, where your coronary arteries become narrow or even blocked. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 In recent years, bacterial surface contamination has been reported as a potential way of spreading infections. Most important, the increasing resistance to antibiotics has become in a huge public health problem and developed a need for alternative ways to fight against these bacterial infections. Another major world-wide challenge is ensuring the access to clean water to developing countries, just as providing wastewater treatment to develop countries as its population growth. Many water-borne diseases come from contaminated water and current disinfection methods involve the use of aggressive chemicals and non-ecofriendly techniques.1 Photodynamic antimicrobial chemotherapy (PACT) is considered as an effective alternative of inactivating pathogenic microorganisms. The technique consists in the activation of the photosensitizer by irradiation to produce reactive oxygen species (ROS). [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 This research focuses on the analysis and comparison of the effect between Pr doping of yttrium cerate Y2Ce2O7 (Pr series) and Pr- and Zn- co-doping of the same reference compound (Zn series). With this objective, 9 different solid solutions were prepared by means of an ammonia coprecipitation route: the reference compound Y2Ce2O7 (x=0), Y2Ce2-xPrxO7 (x=0.05, 0.10, 0.15, 0.30) which we will call Pr series and Y2-2xCe2PrxZnxO7 (x=0.05, 0.10, 0.15, 0.30) called Zn series. The precipitates formed by the stove-dried precursors were carbonized at 500ºC and later calcined at 1000 and 1200ºC. From the powders at different temperatures, they were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and semiquantitative analysis of energy dispersive X-rays (EDX), optical spectroscopy (UV-VIS-NIR), CIE-L*a*b* colorimetry and finally solar reflectance measurements. The XRD patterns confirmed the successful formation and crystallization of solid solutions prepared with mostly defective fluorite structures accompanied by a small amount of ordered phase type C. As for the optical properties, the evaluation by UV-VIS-NIR spectroscopy clearly shows the effect of the doping on the reference compound, since the doped compounds present displaced bands. This displacement is due to the introduction of additional 4f1 levels of Pr between the 2p band of oxygen and the Ce4+ conduction band, which produces a considerable decrease in the bandgap with respect to the reference compound. The colorimetric measurements show us that the a* component remains practically constant as a function of the variation in the concentration of doping agents, while the b* component decreases slightly as the concentration increases in both series. It is remarkable that both components show a significant decrease when x=0.30 in both series. Regarding solar reflectivity, it should be noted that most compositions show slightly higher values of %R in the series with Zn, except in the composition x=0.30, where it decreases.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Pyrochlores are widely studied for their variety of properties according to their composition, hence their versatility. In this bibliographic work, the study of nanopigments with pyrochlore structure with luminescent properties is shown. It focuses on a wide range of theoretically based introductions of pigments, pyrochlore structure and luminescence. Specifically, Eu 3+ doped Gd2Ti2O7 is studied, comparing three methods of synthesis: sol-gel, Pechini and solid state. Finally, the experimental results are proposed through the application of X-Ray diffraction (XRD), Thermogravimetry/Differential Thermal Analysis (TG/DTA), Scanning Electron Microscopy (SEM) and Photoluminescence spectrocopy. Detailed description of each procedure step and discussion of the obtained results have been performed along the project. Additionally, a bibliographic search and description of main theoretical concept on pigments, together with analysis of State of art of inorganic pigments have been performed. Some possible application of the developed materials is proposed.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Supramolecular chemistry is defined as the ‘chemistry beyond the molecule’, the chemistry of molecular assemblies, covering the structures and functions of the entities formed by association of two or more chemical species, the supramolecules. The construction of these structures is possible due to the self-assembly, which is the phenomenon of organization of several molecules to acquire spatial distribution among them through intermolecular bonds. Some of these bonds are H-bonding, π- π stacking, van der Waals and an important contribution of the so-called hydrophobic effect [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Pressure can directly alter the interatomic distance in crystalline structures, simultaneously modulating their macroscopic properties. When materials are under high pressure (in the range of 0-hundreds of gigapascals (GPa), 1GPa =10000 bars) new properties, function and behavior appear. In these conditions, the nature of the chemical bonds change dramatically, producing important variations in the chemical and physical properties of the molecules or the crystalline structures. Present results highlight that applied pressure can be an effective tool to tune electronic landscapes and access novel properties in materials, which would otherwise be unachievable at ambient conditions. It is a multidisciplinary research field in which the methods and techniques of theoretical and computational chemistry have become a fundamental tool to complement and rationalize experimental results. In addition, some of these materials have unique properties that will be explained throughout the text, as well as it will be introduced some of the experimental and theoretical methods that are used actually in order to predict the structures and properties of this new materials under pressure.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 From the late 1980s to the early 1990s, Bertrand, Arduengo and their co-workers synthesized and isolated stable nucleophilic carbenes1–3 . Since then, N-heterocyclic carbene ligands (from now on NHCs) have been elevated from mere laboratory curiosities to became one of the most powerful tools in organic and inorganic chemistry, with numerous applications in commercially important synthetic processes. A carbene is a neutral compound that contains a divalent carbon atom with a six-electron valence shell. Due to their incomplete electron octet and the coordinative unsaturation, free carbenes are unstable and were considered as highly reactive intermediates for organic transformations. In NHCs, the carbene is stabilized by at least one nitrogen atom within the ring structure 4 . NHCs have been used as ligands in organometallic chemistry to replace the electron-rich and almost ubiquitous phosphine ligands. The chemistry of NHCs has being focused in the development of efficient organometallic catalysts for classic organic reactions, ascending from mere laboratory curiosities to compounds of enormous practical significance as more and more of the rich chemistry of these compounds have been studied and exploited. Among NHCs, poly-NHCs have attracted great interest since they allow the preparation of organometallic complexes with very diverse topologies. Indeed, a wide set of complexes with bis-, tris-, and tetra-NHCs that can act as bichelating, pincer, tripodal, or bridging ligands is available nowadays. Bis-NHCs are by far the most abundant poly-NHC ligands and the majority of them are designed to bind to one metal in a chelating way, as a result of their high entropic stability due to the formation of the ring once coordinated to the metallic center. Still, designing non-chelating-NHCs ligands have its own interest, since these ligands can provide homodimetallic and heterodimetallic complexes with advantages for catalysis purposes.[...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 We present a report that describes the stochastic variational Monte Carlo method underlying ideas and techniques, such as the Metropolis Algorithm in a multi-dimensional space. We design Fortran codes that generates, according to Metropolis, random numbers with non-uniform density, to sample local energy and its squared. Then, we compute energy and energy squared as the average of their local partners and, from them, the variance. We enclose illustrative calculations on the Harmonic Oscillator, Hydrogen atom and Helium atom ground states.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 In chemistry planning an experiment or analysing its results usually involves calculations which, sometimes, cannot be worked out by hand and it is necessary to use a computer. Those are the cases when an experiment has a high number of variables, contains a long number of calculus and/or are difficult to carry out. There are different types of computational methods, the most common ones involve modelling the behaviour of chemical systems, which interact in complicated ways. These methods are based on fundamental physical theories of quantum chemistry and classic mechanics, and expressed in terms of mathematical equations. Being said that molecular systems follow the law of quantum mechanics, it is no strange that mostly all of computational chemistry relies on it. 1,3-dipolar cycloadditions are chemical reactions, between 1,3-dipoles and dipolarophiles, that form five-member heterocycles (Figure 1). These reactions are broadly used in organic synthesis, and also known as Huisgen cycloadditions, especially when the reactants are azides and alkynes. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Beta adrenergic blockers represent a very important class of drugs that are used worldwide for treating various disorders, usually cardiac diseases. Also, these class of drugs are usually used as a doping agent. For these reasons, in this work are described history of beta blockers, its mechanism of action, pharmacological and side effects, and pharmacokinetics. In addition to, it describes actual state of analysis of these drugs using the most important sample preparation and analysis techniques. Sample preparation techniques, for example liquid-liquid extraction, solid-phase extraction, and solid-phase microextraction have been discussed. Sample preparation is essential to some methods of analysis as High-performance liquid chromatography (HPLC) and it is coupling with mass spectroscopy (MS), because they have not direct injection. Additionally, other methods of analysis have been studied as Micellar liquid chromatography (MLC), capillary electrophoresis (CE), and gas chromatography-mass spectrometry (GC-MS). It has been observed that the reported methods are quite satisfactory for the analyses of beta blockers in physiological samples. Future perspectives in the analysis of beta blockers is the use of HPLC with MS and MLC to detect beta blockers in concentrations of nanogram and picogram.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Metabolomics aims to study the biological processes that take place in human body and their outcome molecules, the metabolites. Nowadays, the importance of metabolomics is in an upward trend because it has a huge number of clinical and analytical applications. Along this work, several topics will be treated. From the different biological matrices where metabolomics can be applied to some of the main known disease biomarkers. To finish specific characteristics of diseases such as ovarian or breast cancer will be discussed.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Liposomes are sphere-shaped vesicles consisting in one or more phospholipid bilayers that form spontaneously when phospholipids are dispersed in water. It differs in size and composition. They are under investigation as drug carriers for improving the delivery of therapeutic agents and few drugs are formulated as liposomes to improve their therapeutic index. This final project is focused in the classification, method of preparation, characterization, and applications of the liposomes as drug delivery systems. The benefits of using liposomes as drug carriers will also be discussed, since they are biodegradable and not toxic.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Over the last years, an increasing concern has emerged regarding the eco-friendly management of plastic, glass and ceramic waste. Nowadays, the world economy remains heavily dependent on primary resources, which are becoming increasingly scarce on the basis of the current lineal economy model. For this reason, it is essential to evolve towards a circular economy and the recycling of waste. In recent years, composite materials have experienced a rapid growth in their development and use until becoming a commonly material in our daily live and replacing many conventionals materials such as metals, ceramic or polymers. This is due to the advantages that they can offer. The principal objective of fiber-reinforced composite is to acquire materials with high strength and high elastic modulus /stiffness. In this work, composite materials are formed by a ceramic matrix and a glass fiber or plastic fiber reinforcement. Several porcelain stoneware tile compositions are prepared using volume fraction between 5% and 75% of wt funcionalizate glass fibers. Then, the composition is examined. Previously, fibers were functionalizate by a mullite synthesis. The optimal treatment for mullite phase formation and higher mechanical resistance for ceramic material are obtained. Structural characterization of funcionalizate glass fibers and recycled plastics are studied with Scanning Electron Microscopy (SEM), X-Ray Diffraction (XRD) by using X-Ray diffraction (XRD) and Scanning Electron Microscopy (SEM) and Differential Thermal Analysis/Thermogravimetric (ATD/TG).

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 An analytical method has been studied for the determination of selected pharmaceuticals in different water samples by liquid chromatography coupled to tandem mass spectrometry (LCMS/MS). Samples studied were 9 in total from different types(two surface water, three effluents and four influents wastewater) coming from various locations in Spain. The studied pharmaceuticals included eight antibiotics, an analgesic, an antidepressant, a hypolipidemic agent, two antihypertensive, an antiepileptic, an anti-inflammatory, and one anthelmintic agent. The study consisted in the investigation of the quality control (QCs) prepared from selected samples fortified at 500 ng/mL for surface an effluent wastewater and 100 ng/mL for influent wastewater. A prior solid phase extraction (SPE) was performed using Oasis HLB (150 mg) cartridges. The corresponding isotopically- labelled internal standards (ILIS) were added before extraction. The analytical determination was performed by LC-MS/MS using a triple quadrupole analyser and three MS/MS transitions were acquired for each analyte for a reliable confirmation. The matrix effect was evaluated from the experiences performed by ILIS. The results were satisfactory for the surface water samples, for the rest of the samples this effect was higher. The extraction process was evaluated in terms of accuracy and precision using the corresponding ILIS for correction. Recoveries of the 16 selected pharmaceuticals were in general satisfactory (between 70-120%) for all types of water samples studied, with the exceptions of some drugs in effluent wastewater such as Trimethoprim, with results higher in influent wastewater for instance: Norfloxacin, Ciprofloxacin and Acetaminophen. Relative standard deviations (RSDs) were lower than 20% for the majority of compounds with two exceptions Valsartan and Sulfamethoxazole in one type of water.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 To start reading this work we should understand from the beginning what metabolomics are. Metabolomics are one of the “omics sciences”, which in the last decades have become a field of great interest for the scientific community. The omics sciences have brought a lot of information about biochemical and biological mechanisms in live organisms, but for some reason, metabolomics is still in its infancies.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Transition metal clusters constitute a broad class of coordination compounds with important applications in catalysis. Trinuclear cuboidal molybdenum and tungsten sulphides and cubane-type Mo3M’S4 heterobimetallic clusters catalyse several transformations of organic substrates of huge industrial interest to give primary, secondary and tertiary amines, organofluorine compounds and alkenes. In this review, the catalytic activity of these M3S4 (M= molybdenum or tungsten) complexes is investigated in the hydrodefluorination, the semihydrogenation of alkynes and four type of reductions of nitroarenes, transfer hydrogenation, hydrogenation, hydrosylilation and reductive amination reactions. All the catalytic transformations are proved to be cluster catalysis. However, the mechanisms of these catalytic transformations are different. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 According to Lehn, "Supramolecular chemistry is the chemistry of intermolecular bonding, which encompasses the structures and functions of entities formed by association of two or more chemical species".1 Supramolecular chemistry studies the phenomena such as molecular self-assembly, protein folding, molecular recognition, host-guest chemistry, mechanically-interlocked molecular architectures, and dynamic covalent chemistry. It is highly interdisciplinary in nature and attracts not just chemists but biologists, environmental scientists, physicists, biochemists, theoreticians, crystallographers.2 Supramolecular system is a self-assembled entity without covalent bonds, in which complete molecular units are joined by non-covalent forces to create a complete structure (as shown in Figure 1). The study of systems that include such structures formed by non-covalent interactions, such as hydrogen bonding, dipole-dipole, van der Waals, charge transfer and π-π interactions, is known as Supramolecular Chemistry.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Over the last years, solar thermal salts have been studied as natural solution for storage and heat transfer in Concentrating Solar Power Plants (CSP). This new kind of renewable energy has become one of the alternatives of fossil fuels. The CSP plants transform the solar energy into electricity by the Thermal Energy Storage (TES) properties of this kind of material, which allows to store large amounts of heat. These types of salts provide a high thermal stability, low material costs, high density of the salt fluid, high heat storage capacity, non-flammability and low vapor pressure. In addition, compared with organic salts these inorganic salts present a higher melting point. [1] A large quantity of inorganic salts have been used as solar salt systems in CSP plants, mixtures of carbonates (Li2CO3 and K2CO3), mixtures of chlorides (BaCl2, NaCl and CaCl2) and finally, the most commonly used, a mixture of sodium and potassium nitrates (NaNO3:KNO3). [2] An interest in the enhancement of the heat capacity in solar salts with the addition of nanoparticles has been grown in the last years. In 2011, Shin and Banerjee [3] reported an unusual specific heat enhancement when silica nanoparticles were added to carbonate and chloride salts mixtures. These results were obtained when the solar salts were doped with 1-2 %wt of nanoparticles. The increase of the specific heat of the nanofluid seems to be against the mixture rule, which states that the specific heat of a nanofluid should decrease if the added nanoparticles have a lower specific heat than the fluid itself. This theory applies to molecular liquids, such as alcohols, thermal oils, ethylene glycol or water. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Medications are an important part of our daily lives, and androgenic beta-blockers represent an important part of these. They are used all over the world to treat various diseases, mainly heart diseases. In this work we review the obtaining of the first beta blockers together with their evolution, the mechanism of action in the main site of action, the pharmacological effects produced, their pharmacokinetics and their side effects. The current methods of analysis for the determination of beta blockers are also described, specifically the selective ones, both the preparation of the sample by SPE, SPME, LLE; and its analysis by HPLC, Mis-LC, CE, GC-MS, LC-MS. All these methods have given satisfactory results for the analysis of selective beta blockers in biological samples. According to the data collected in this work, it can be considered that in the future, the analysis of selective beta blockers in low concentrations (ng or pg) will be performed by using HPLC-MS and MLC. The main objectives of this study are to report on selective beta blockers and their analysis methods at present.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 It can be affirmed without exaggeration that contemporary life and any of the aspects that characterize it should be impossible without the knowledges provided by chemistry as science, and the application that industry makes of them. It is also undeniable, however, the presence of harmful effects associated with industrial chemical activity during the last two centuries. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 This study assessed the presence of 41 pharmaceuticalsin wastewater samples from the north of Spain. The samples under study were collected during a week, before the treatment (influent) and after treatment (effluent) in a wastewater treatment plant (WWTP). Additionally, samples reaching the inlet of the WWTP from hospital discharge were also collected. The wastewater samples were analysed by ultra-high performance liquid chromatography coupled to tandem mass spectrometry using triple quadrupole analyzer (UHPLC-MS/MS QqQ) due to its greatselectivity and sensitivity. Analyses were performed by direct injection (DI) of the samples; so, pre-concentration treatments were avoided. Moreover, in order to correct matrix effects, Isotopically-Labelled Internal Standards (ILIS) available for some pharmaceuticals were added to the samples. Acetaminophen and Gabapentin were the most frequently detected compounds in both influent wastewater (IWW) and Hospital discharge. In EWW, it was observed a decrease in the concentrations of pharmaceuticals in comparison to the influent samples. The removal efficiency (RE) (%) was calculated by comparing the mass load of the influent and the effluent samples. From the 30 compounds detected in wastewater, only three pharmaceuticals (Acetaminophen, Atorvastatin and Enalapril) presented a 100% RE, which means that they were completely eliminated after passing through the WWTP. The results of this work indicate that most of pharmaceuticals under study are present in treated wastewater, and consequently they reach the aquatic environment. Hazard quotients (HQ) were calculated to assess the potential environmental risks of these pharmaceuticals. The results showed that generally there are not significant risks associated to the presence of pharmaceuticals in the aquatic environment although Ciprofloxacin, Diclofenac, Norfloxacin and Venlafaxine presented an HQ > 1 implying that the amount of these compounds released into the environment is above the non-effect concentration. The results from this study contribute to the better understanding of potential risks associated to the presence of pharmaceuticals in urban wastewater and their impact on the aquatic environment.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Computational chemistry is a tool that makes possible the resolution of chemical problems by means of the use of chemistry, mathematical calculations, and efficient computer programs based on the molecular theory of quantum mechanics. Quantum chemistry applies the Schrödinger equation to study the behavior of a system consisting of quantum particles subjected to a potential over the time, using the wave function. In this way, we can use the Schrödinger equation to analyze chemical reactions. The Gaussian 09 software package has been the tool used to do the calculations to perform this research work on the study of simple organic reactions.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 This study evaluates a direct sample injection methodology for the simultaneous identification and quantification of 16 human pharmaceuticals. Water samples were analysed by ultra-high performance liquid chromatography coupled to tandem mass (UHPLC-MS/MS) using a triple quadrupole analyser (QqQ). Overall satisfactory recoveries were obtained from sixteen compounds in a total of nine spiked samples (2 surface waters (SWs), 3 effluent wastewaters (EWWs) and 4 influent wastewaters (IWWs)). The quantitative validation has been performed with samples that have not undergone major manipulation except for a dilution step for EWW and IWW samples in order to adjust them to the instrumental sensitivity. As a result, the concentrations were 100 ng/L for SWs, 200 ng/L for EWWs and 500 ng/L for IWWs. The majority of compounds could be satisfactorily validated at these concentrations. To assure reliable identification, three transitions per compound were acquired and used along with retentions times as evidence to confirm the identity and the magnitude of any contaminant detected. The presence of all compounds could be successfully confirmed except for Azithromycin in SW samples. In addition, available isotope-labelled internal standards (ILIS) were added to the samples to compensate matrix effect (ME) which was more notorious for IWW samples and manifested, almost exclusively, as signal suppression.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 In this study, the application of materials with A2B2O7 stoichiometry is addressed. Two compositions with different lanthanides ion in A position, Gd2Zr2O7 and Ce2Zr2O7, and doped with the same cation (Fe(III)) in B position, have been chosen for this work. The influence of the lanthanide and the iron ions on the structural and optical properties, in particular the colour of this material has been analysed. In the same way, two synthesis methods, coprecipitation and hydrothermal, were compared to analyse which one had a greater effect on phase stabilization and the final coloration. Both the trivalent cation at A position and the synthesis route, played a key role in the final product characteristics. The structure of the solids was analysed by X-ray diffraction (XRD) and UV-Vis spectroscopy was used to study the optical properties of these pigments. The pigments with composition based on Gd2Zr2-xFexO7-x/2 presented single phase of defect fluorite, in contrast, powders with formula Ce2Zr2-xFexO7-x/2 could not be synthesized with single phase. Besides, powders obtained by solvothermal method presented single phase and the limit of solid solution was x=0,25, for the Gd2Zr2-xFexO7-x/2 compositions. Finally, the colouring of the pigments, according to CIE L*a*b chromatic coordinates, was better in the case of solvothermal synthesis for Gd2Zr2-xFexO7-x/2 samples, as the reddish coordinate presented a slightly higher value.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 High resolution mass spectrometry (HRMS) has revolutionized the field of analytical chemistry in the last decades. Its potential allows facing up almost any analytical challenge in the food, environmental and biological fields. Briefly, the main characteristics, in comparison with the widely used MS/MS techniques are described [1]. First, the exact molecular weight is universal and easily calculated. Methods based on HRMS do not depend on the a priori availability of reference standards, whereas in MS/MS, specific transitions of compounds must be defined experimentally. Furthermore, in HRMS, a broad spectrum can be measured throughout the chromatogram, allowing determination of a virtually unlimited number of analytes. In contrast, in MS/MS, specific transitions are measured only in a time window around the determined retention time of the analytes. Second, the high resolving power in HRMS enables accurate mass measurement with high confidence in the ppm level (in terms of mass error), making it easy to identify accurate massbased analytes. As a result, HRMS has been praised for its added value for confirmatory purposes. According to the European Commission decision 2002/657/EC, with a resolving power of at least 20,000 FWHM, precursor ion (HRMS) and fragment ions (MS / HRMS) need 2 and 2.5 identification points (IPs), respectively. This contrasts with 1 and 1.5 IPs for low resolution (MS) precursors and fragment ions (MS/MS), respectively. In this way, one precursor ion and only one fragment ion are sufficient (= 4.5 IPs) in HRMS to achieve at least 4 IPs for unambiguous confirmation, while one precursor plus two fragment ions (= 4 IPs) are required in MS low resolution. Thus, the accurate mass measurement combined with the ability to generate ions from products facilitates the detection and identification of unknown compounds [1]. Third, post-run analysis of acquired spectra is possible without having to establish even additional instrumental careers. This can lead to the development of methods that can monitor a wide range of metabolites, doing possible the achievement of universal screening [1], [2]. HRMS allows selectivity for monitoring compounds that share the same nominal mass but differ in their elemental composition and therefore have a different exact mass. With these instruments the complete scan data can be simultaneously analysed, instead of the preselected ion, collect the transitions corresponding to specific compounds. In summary, HRMS can be assessed by the following properties: [2][3] [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 In the last decades, investigators have made striking progresses in the development of fluorescent probes that respond to alterations in microenvironments (e.g., pH, viscosity, and polarity) or quantities of biomolecules of interest (e.g., ions, reactive oxygen species, and enzymes). 1 All of these analytes are specialized to accomplish vital functions and are connected to critical diseases in different subcellular organelles: mitochondria, lysosome, nucleus, Golgi apparatus and endoplasmic reticulum. Each one of this organelles has its owns role to maintain the regular functions of cells and needs specific biological species and the suitable microenvironment to perform its cellular functions, at the same time as the breakdown of the homeostasis of biomolecules or microenvironmental mutations leads to organelle malfunctions, which in addition lead to disorders or illnesses. 1 Fluorescence imaging has appeared as an effective technique to record the amount, localization, and movement of biomolecules at the microscopic level. Furthermore, little molecule fluorescent probes have found a wide range of applications in various fields, including chemical biology, clinical diagnosis, and drug discovery.2 [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Rhodium sesquioxide is the inorganic compound with the formula Rh2O3. It is a gray solid that is insoluble in ordinary solvents. It can be produced via several routes [1]: The most common route is treating RhCl3 with oxygen at high temperatures. Other option is fusing Rh metal powder with potassium hydrogen sulfate and adding sodium hydroxide, that results in hydrated rhodium oxide, which upon heating converts to Rh2O3. It is possible by exposing Rh layer to oxygen plasma too and finally, nanoparticles can be produced by the hydrothermal synthesis. Rhodium oxide films behave as a fast two-color electrochromic system: Reversible yellow to dark green or yellow to brown-purple color changes are obtained in KOH solutions by applying a voltage of 1 V. Rhodium oxide films are transparent and conductive, like indium tin oxide (ITO) - the common transparent electrode, but Rh2O3 has 0.2 eV lower work function than ITO. Consequently, deposition of rhodium oxide on ITO improves the carrier injection from ITO thereby improving the electrical properties of organic lightemitting diodes. Rhodium oxides are catalysts for hydroformylation of alkenes, N2O production from NO, and the hydrogenation of CO. Rhodium as a metal has been used both in catalysts and electrochemical application. Therefore, knowledge of the formation of Rh (III) oxide polymorphs, their structures and relative thermodynamic stability is important for understanding the nature of catalytic and electronic systems. Several published experimental studies provide evidence for the existence of three polymorphs of Rh2O3. These are: the corundum form Rh2O3 I (space group R-3c) described as the low-temperature, low-pressure form and two other corundum-related orthorhombic structures; the high-temperature, high-pressure form Rh2O3 II (space group Pbna) and the high-temperature, low-pressure form Rh2O3 III (space group Pbca). So far, however, beyond these broad categorizations, the relative stabilities of the three phases are still unclear, and the P-T phase diagram for the three rhodium sesquioxide phases is basically unknown because the treatment of ionic solids is rare. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 This work is focused on the design and development of a new chemical probe derived from a new cysteine protease inhibitor. The three main parts of the inhibitor are a warhead with an epoxyketone moiety, a linker with two leucines and an azidoacetyl moiety which can be modified by adding a tag through a “click” reaction. Due to the circumstances the experimental research has not been completed yet but most of the steps of the synthesis were performed. However, from the experimental work performed some valuable information and several conclusions can be extracted, even though if the research had been finished much more valuable and reliable scientific information would be obtained.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 In the early 1990s, the US Environmental Protection Agency (EPA) developed a philosophy aiming at the reduction and prevention of the pollution produced by the chemical industry. This is known today as Green Chemistry. The main ideas and aims of Green Chemistry are summarized by the 12 principles enunciated Paul Anastas and John Warner in 1998 [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 The work done consists in the modelling, using computational chemistry, of different possible inhibitors of one of the proteins, vascular endothelial growth factor receptor-2 (VEGFR-2), which is one of the systems responsible for promoting the tumour angiogenesis process involved in all kinds of cancers.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Gels are solid-like viscoelastic materials formed by solvent and gelator. Supramolecular gels are formed by weak interactions between small molecules unlike macromolecular gels which are formed by macromolecules or polymers.1 Supramolecular gels can be utilized, for example, in tissue engineering, wound healing and drug delivery.2 The dynamic and reversible nature of non-covalent interactions that hold supramolecular gels network structures together results in the inherent ability of them to respond to external stimuli such as temperature, pH, solvent, light, and redox reactions.3 The response to stimuli of supramolecular gels makes them very important in Materials Science. For example, some supramolecular gels are sensitive to light or chemical entities by incorporating a spectroscopically active group or receptor unit as part of a gelator. This makes them easily applicable in many areas.4 [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 The importance of drug delivery has increased during last years to get the enhancement of the pharmaceutical compounds release in a controlled and a targeted way. To achieve this goal, hydrogels and nanoparticles, polymersomes for instance, are being investigated since last decades. The main objective of the project is the synthesis of polymersomes loaded with a gelator (ImVal8), which forms a fibrillar network at neutral pH, and charged with a drug (naproxen) for its controlled release. This TFG work takes part into this project. Concretely, in this TFG, two gelators were synthesised, ImVal8 and ImValPy, which are going to be used to form the fibrillar network inside polymersomes. In addition, calibrates at different pH to detect the quantity of naproxen released in the medium were carried out.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Cancer is defined by the NCI1 as “a term for diseases in which abnormal cells divide without control and can invade nearby tissues”. The AECC concretes that there are more than 200 different diseases in which cancer is involved. Nowadays, cancer is the second leading cause of death worldwide2 , causing about 9.6 million deaths until 2018 [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 The growth in the demand for novel non-regulated substances, called new psychoactive substances (NPS), is a concern among governments and society. These substances try to mimic effects of the traditional illicit drugs such as cocaine, cannabis or heroin, for example. They can be easily found through the Internet or physical stores, sold as “legal highs” or “research chemicals”. People consume legal highs recreationally, even though they do not know exactly their composition , which can cause a serious health problem. Despite the different types of NPS, synthetic cathinones and synthetic cannabinoids are the most popular based on seizures and number of identified compounds. In this project, a novel methodology for NPS identification has been developed, using tandem mass spectrometry equipped with atmospheric solids analysis probe, working in the data-dependent acquisition mode. In the first step, a library containing fragmentation spectra of 90 compounds was built. Then, in order to prove the applicability of the methodology, blind samples were analysed, including powder, crystal and herbal blend samples. Compound fragmentation spectra was obtained and searched for in the homemade spectral library, using for identification the MS Search option (within MassLynx software). In addition, this method was applied for NPS detection in different surfaces, such as the fingers of a person who had touched these products, using the same strategy described above. The applicability and sensitivity of the methodology for this purpose was tested. NPS were correctly identified with this workflow based on the acquired fragmentation spectra. The ASAP has proven to be a rapid technique for the suspect screening of NPS, as no sample preparation or chromatographic separation are needed.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Analytical chemistry is a measurement science based on a set of ideas and methods useful in all science fields. One of its purposes is to quantify analytes with the highest precision and accuracy in a given sample. Instrumental analysis development, based mainly on spectroscopic techniques and chromatographic separations, allowed the determination of smaller and smaller amounts of analytes in very complex matrices; currently, this development has made trace analysis a routine activity. [1] Trace metal determination in aqueous media is a relevant analytical area nowadays because of its application in fields such as health and environment. A very effective technique to perform this analysis is Inductively Coupled Plasma Mass Spectrometry (ICPMS), since it is a very sensitive technique that allows the determination of analytes in low metal concentrations with high precision and accuracy, and low uncertainty in a short analysis time.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 The use of transition metal catalysis as synthetic tool for the preparation of more complexes organic molecules is considered very important due to the positive effect in the society. At the same time, the use of catalytic reagents as alternative to stoichiometric reagents is one of the “12 Principles of Green Chemistry” established by Anastas and Warner.i They encouraged to reduce or eliminate the use of hazardous substances to prevent pollution, promoting the development of more sustainable process. Therefore the use of greener catalytic strategies it is very important [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Quantum chemistry is a central subject in Chemistry degree because it provides ultimate answers to explain reactivity, structural, stability and spectroscopy of atoms molecules and solids. However, to derive practical conclusions, one need to be familiar with several specific mathematical concepts and techniques. Undergraduate courses on Quantum Chemistry often omit much of this mathematical background in order to highlight the physical concepts, as doing otherwise would likely confuse the majority of students. Who would “not see the forest because of the leaves”. As a result, the solutions of the Schrödinguer equation are usually provided right after presenting the Hamiltonian. Obviously, a student with interest in the matter realizes he is missing an important step, for he is then unable to obtain solutions autonomously. The goal of this work is to provide an introductory view on some of the mathematical tools used in Quantum Chemistry to obtain eigenvalues and eigenstates of the time-independent Schrödinguer equation. Namely, we study polynomial method, the factorization method and the method of finite differences. All three techniques are applied to solve the Quantum Harmonic oscillator problem. We purpose fully fully choose this problem because it is pervasive in most areas of Physical Chemistry, and susceptible of being solved through any of the techniques, which will allow us to draw comparisons and conclusions in the end.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Supramolecular chemistry studies the association of several discrete molecular building blocks by intermolecular non-covalent interactions to form supramolecular architectures that can find applications in the fields of catalysis, nanotechnology and molecular recognition. [1] This interdisciplinary field of research combines pure synthetic organic chemistry with other disciplines, such as polymer chemistry[2] and coordination chemistry,[3] and therefore it has been widely explored by many researchers in the recent years. By adjusting the energetic and stereochemical features of the non-covalent forces between molecules, it is possible to design supramolecular entities with specific functionalities. For instance, an organic macrocycle could be used in molecular recognition as an artificial receptor, since many parameters such as size, flexibility and shape can be carefully tuned for facilitating the selective recognition of specific substrates.

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Gels are materials that we use in our daily lives, often without realizing it because we find them in a variety of forms. Some of their properties, such as flexibility, malleability, and their storage capacity make them suitable for different fields such as medicine, the cosmetics industry, materials science, pharmacology, as well as the food or electronics industry. Gels have been studied since the 1860s, however, did not arouse a great interest until a century later. Although the study of gels began more than 150 years ago, it is still not possible today to find an adequate definition of this material that covers all its varieties. [...]

Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2019/2020 Up-converting (UC) materials are those materials that can absorb two or more low energy photons (from near infrared radiation) and convert them into an emission of higher frequency photons (visible light). These systems are very useful in a plethora of applications such as bioimaging, theragnostic, solar cells, sensors or anti-counterfeiting technologies. Among them, blue-emitting UC materials have received more and more attention, since this emission can trigger complex photochemical processes with special interest in biomedical fields and photocatalysis. This work presents the synthesis and hydrophilic surface functionalization of blueemitting Tm3+,Yb3+-doped NaYF4 nanocrystals, as one of the most efficient upconverting material, via an easy and ultra-fast microwave-assisted approach. The effect of several reaction parameters (i.e., temperature, reaction time and concentration) on the morphology and crystalline phase (cubic or hexagonal) of the materials has been studied. In this work, we obtained small ( < 100 nm) and rounded cubic-phase nanocrystals (kinetic product), and also larger hexagonal crystals (thermodynamic product) upon different reaction conditions. However, it was found that the large hexagonal crystals could revert into the cubic phase and reduce their size through a dissolution-nucleation mechanism because of a controlled microwave treatment. The optical characterization of the materials was also conducted and the emission of blue light upon NIR radiation detected. Finally, the application of these up-converting materials as additives to obtain functional light-emitting plastic films was assessed.