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Diabetes mellitus is a commonly encountered diagnosis in hospitalised patients that is associated with prolonged admissions and mortality. One in six hospital beds in the UK are occupied by diabetes patients. Therefore, healthcare providers need to have a sound knowledge in managing in-patients with diabetes. Thus the aim of this clinical survey was to assess the diabetes-related knowledge of healthcare professionals in a district general hospital. A 24-item questionnaire, based on the 'Think Check Act (TCA)' diabetes modules implemented by the Healthcare Improvement Scotland was issued to the medical and nursing staff. Simple statistics were used for data collation and analysis. 30 questionnaires were completed by 10 doctors at varying stages of training, 17 nurses, 1 physician associate and 2 healthcare assistants. The mean percentage score of the participants were 57.4%. 22 (73.3%) correctly defined hypoglycaemia and 27 (90%) knew the location of hypo box and 7 (23.3%) were aware of TCA. Responses to other management related to diabetes emergencies were average. The responses between doctors and nurses were insignificant except for hypo box location (p = 0.0413). Knowledge about managing inpatient diabetes problems amongst healthcare professional at a district general hospital appears mediocre. Significant gaps have been identified which would be targeted for future educational events. [ABSTRACT FROM AUTHOR]

Linear and nonlinear optical (NLO) properties of triphenyl fused rhodamine analogues were estimated by spectroscopic based mathematical calculations and compared with computed values using density functional theory (DFT) calculations. Various Global hybrids (GHs) and range separated hybrids (RSHs) were utilized for reliable estimations of NLO properties. Spectroscopic based mathematical calculations of polarizability (α CT ), first order hyperpolarizability (β CT ) and second order hyperpolarizability (γ) were performed in varying polarity solvents. Spectroscopic based mathematical calculted α CT , β CT and γ values are found to have much closer agreement with the DFT computed values obtained by using RSHs. Comparative analysis of α CT , β CT and γ values suggested that these values increases with the increase of triphenylamine substitutions. Moreover, α CT , β CT and γ values increase with decreasing HOMO-LUMO band gap for all the dyes. N-[9-(isobenzofuran-1(3H)-one)-6-(dipnenylamino)-xanthene]-N-diphenyl amine having bis-triphenylamine substituent showed the largest NLO response among all analogues dyes. [ABSTRACT FROM AUTHOR]

A density functional theory study was performed on the [3+2] cycloaddition (32CA) reaction of 1 H -phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate. The thermodynamic and kinetic parameters were analysed by considering the regio- and stereoisomeric pathways in gas phase and solvents. The geometries indicate that the transition states are slightly more advanced and asynchronous in ethanol. Electron localisation function topological analysis of the bonding changes along the most favourable reaction pathway associated with the 32CA reaction of 1 H -phosphorinium-3-olate with methyl acrylate indicates that the reaction takes place through a two-stage one-step mechanism. Non-covalent interactions analysis of TS6x-H reveals the existence of weak hydrogen bonding explaining the regioselectivity found in this low-polar zw-type 32CA reaction. On comparing these theoretical findings with the nitrogen analogues of the 32CA reactions, it is found that the regioselectivity is affected and the pathways are kinetically and thermodynamically enhanced. Therefore, a priori , the phosphorus cycloadducts could be synthesised. [ABSTRACT FROM AUTHOR]

Effective adsorption of pyridine (Py)- a major pollutant present in various industrial wastewaters onto silica derived from de-oiled mustard cake (DOMC ) was evaluated. Fourier transform infrared spectroscopy (FT-IR) and SEM were used to characterized the adsorbent. The paper describes data on the chemical composition of the DOMC, kinetics and equilibrium adsorption of Py as well as the effect of different operational parameters (temperature, pH, ionic strength and effect of urea) on the effective removal of Py from its aqueous solution. Adsorption data were modeled with the Freundlich, Langmuir, Redlich–Peterson (R–P) and Temkin isotherm. The adsorption data are found suitable for the studied models quite reasonably. However, the results describe the best representation of the Langmuir isotherm model (non-linear R 2 = 0.99). The adsorption process followed Lagergren first order kinetics. The experimental findings were complemented using density functional theory (DFT) to have more understanding at atomistic level. The possible adsorption interactions were discussed. The effects of process parameters such as pH, urea and ionic strength on the adsorption suggested that the adsorption of Py was attributed to hydrogen bonding; however, hydrophobic interactions and charge transfer interactions are also believed to be responsible for the observed adsorption in the present case. The experimental data were subsentiated by employing a silica model based on DFT. Experimental and theoretical modeling of the adsorption phenomenon suggest hydrogen bonding to be a dominant force for Py adsorption onto silica. [ABSTRACT FROM AUTHOR]

[Display omitted] • Only four of the binary complexes formed between CH4 and CF4, on the one hand, and NH3, H2O, HF, PH3, H2S and HCl on the other, may be described as tetrel-bonded. • The interaction energies and the geometrical and spectroscopic properties are found to correlate with one another. • All complexes studies have extremely low binding energies. The binary complexes of ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hydrogen chloride, as electron donors, with methane and tetrafluoromethane, as electron acceptors, have been studied by means of ab initio molecular orbital theory. The properties of interest are the molecular structures, interaction energies and vibrational spectra of the complexes, and the interactions of the molecular orbitals which result in the formation of the complexes. The adducts were found to fall into a number of structural types, including tetrel-bonded, hydrogen-bonded, halogen-bonded, pnicogen-bonded and chalcogen-bonded, depending on the particular combination of electron donor and acceptor. The complexes, irrespective of the type of interaction, were found to be uniformly very weakly bound. The results have been rationalized in terms of the properties of the donors and, together with the conclusions of previous studies involving methyl fluoride, difluoromethane and fluoroform, with the extent of fluorine substitution in the parent molecule, methane. [ABSTRACT FROM AUTHOR]

Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC19… OH in water and SiC19…C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. Stabilities of the investigated systems were examined in terms of the adsorption energies of TFMPP onto Si and Al decorated fullerenes. It was found that AlC59+TFMPP resulted in higher adsorption energies compared to SiC59+TFMPP. We also considered the band gap energy and concluded that Si and Al decorated fullerenes are sensitive to the presence of TFMPP in both the gas phase and aqueous medium.