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Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl) amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, ([C.sub.24]NC), boron functionalized carbon nanocage ([C.sub.24]NC@B@CPB), carboxylate functionalized ([C.sub.24]NC@COOH@CPB), amino functionalized ([C.sub.24]NC@N[H.sub.2]@CPB), and hydroxy functionalized ([C.sub.24]NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncovalent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and [omega]B97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on [C.sub.24]NC and its functionalized derivatives are in the range of -0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. [C.sub.23]B@CPB, [C.sub.24]OH@CPB, and [C.sub.24]N[H.sub.2]@CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution. Key words: fullerene, functionalization, 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid, drug delivery, DFT Nous avons employe une approche de chimie computationnelle fondee sur la theorie de la fonctionnelle de la densite (DFT) pour etudier l'interaction, le comportement d'adsorption et les proprietes electroniques et structurales de complexes nanostructures formes par l'acide 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoique (CPB) et une nanocage de fullerene entierement compose de carbone ([C.sub.24]NC), ou de carbone fonctionnalise par le bore ([C.sub.24]NC@B@CPB), ainsi que des materiaux nanostructures fonctionnalises par des groupes carboxylate ([C.sub.24]NC@COOH@CPB), par des groupes amino ([C.sub.24]NC@N[H.sub.2]@CPB) et par des groupes hydroxy ([C.sub.24]NC@OH@CPB). Afin de reellement comprendre l'interaction entre le medicament et la surface, nous avons realise une analyse topologique par une approche fondee sur la theorie quantique des atomes dans les molecules (QTAIM) et les interactions non covalentes. Nous avons egalement calcule et presente les proprietes electroniques, telles que les descripteurs chimiques quantiques, les orbitales naturelles de liaison (NBO) et les proprietes optiques non lineaires (ONL). Tous les calculs ont ete realises aux niveaux B3LYP-D3 et [omega]B97XD de la theorie avec la base 6-311++G(d,p). Les resultats indiquent que l'energie d'adsorption du CPB sur le [C.sub.24]NC et ses derives fonctionnalises se situe dans la plage de -0,52 a 2,89 eV, ce qui indique que les mecanismes de physisorption et de chimisorption sont des mecanismes predominants du processus d'adsorption. Nous avons constate que la forte nature d'adsorption (chimisorption) et la solubilite en solution du [C.sub.23]B@CPB, du [C.sub.24]OH@CPB et du [C.sub.24]N[H.sub.2]@CPB en font les complexes les plus interessants a evaluer en vue d'une application comme vehicules de transport du CPB. [Traduit par la Redaction] Mots-cles : fullerene, fonctionnalisation, acide 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoique, liberation de medicaments, DFT, 1. Introduction Owing to its high mechanical qualities such as tensile stress, strengths and elasticity, as well as unique chemical and thermal properties, material nanotubes and their applications in various [...]

Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions to mitigate global warming. The utilization of nanostructured materials for sensor and adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed to develop more efficient adsorbents. Consequently, this study investigates the viability of metal-doped quantum dots (QDs) as prospective gas-sensing and adsorption materials. Density functional theory (DFT) calculations employing the 6-311 + G(d,p) basis set and three functionals (B3LYP, B3LYP-GD3(BJ), and ɷB97XD) were utilized for this investigation. Three environmentally and health-significant gases (C6H6, CO2, and H2S) were chosen as adsorbates on arsenic (As) and cobalt (Co) functionalized QDs to assess the performance and sensing capabilities of resulting QD surfaces. The analysis encompassed computation of adsorption energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, and other topological aspects for both the surfaces and gases. The outcomes indicate that the GP_As functionalized surface exhibits a lower energy gap, rendering it more reactive and sensitive toward the respective gases (C6H6, CO2, and H2S). Moreover, the calculated adsorption energies of the investigated systems indicate thermodynamic favorability and spontaneity. Notably, our findings suggest that QD_As surfaces possess superior adsorption potential for H2S compared to the other gases examined; nonetheless, all studied QD surfaces demonstrate significant adsorption capacities for C6H6, CO2, and H2S gases. [ABSTRACT FROM AUTHOR]

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In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO 2 is a toxic gas that is associated with causing global warming, while SO 2 and NO 2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca 12 O 12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO 2 , SO 2 , NO 2 ) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage with adsorption energies of -2.01 and -5.85 eV, respectively, is chemisorption in nature, while that of NO 2 possessing an adsorption energy of -0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage is stable adsorption, while that of NO 2 is unstable adsorption. Thus, we can infer that the Ca 12 O 12 nanocage is more efficient as a nanosensor in sensing CO 2 and SO 2 gases than in sensing NO 2 gas., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)