Density functional theory (DFT) has been used to determine the geometric and electronic structure of series [cis-{(?5-C5H3)2(CMe2)2}-Ru2(CO)4(?-H)n]n+ (n = 0, 1, 2) their di-tert-butyl-bipyridine (bipy) analogs ((CO)2 bipy). The results have analyzed by using natural bond orbitals (NBO) quantum atoms in molecules (QTAIM). This provide a thorough description changes bonding that occur as Ru-Ru n...

In this study, the synthesis and spectroscopic characterization of new phosphoramides based on 3-amino-5-methylisoxazole with the formula R2P(O)[NH-C4H4NO], R = C6H5O (1), C6H5 (2), RP(O)[NH-C4H4NO]2, R = C6H5O (3), CH3-C6H4O (4), C6H5NH (5), (C6H5)ClP(O)[NH-C4H4NO] (6) and two lanthanide complexes [Ln(2)2(NO3)3(EtOH)]·EtOH, Ln(III) = Ce (7) and Eu (8), have been reported. The structural study ...

Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, I(ring) and multicenter indices (MCI), for a wide set of cyclic planar aromatic and nonaromatic molecules of different ring size. The results obtained using the rec...

This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) detect and adsorb BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4- (propane-2-))yl)phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing drugs on surface Si-CNT nanotube. All are optimized using density funct...

The present study aims at a fundamental understanding of bonding characteristics of the C-Br and O-Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree-Fock/Møller-Plesset (HF/MP2) levels have been performed. Results have been assessed an...

Physical properties of over 8000 intramolecular hydrogen bonds (iHBs), including 2901 ones of the types OH···O, OH···N, NH···O and OH···C, in 4244 conformers of the DNA-related molecules (four canonical 2'-deoxyribonucleotides, 1,2-dideoxyribose-5-phosphate, and 2-deoxy-D-ribose in its furanose, pyranose and linear forms) have been investigated using quantum theory of atoms in molecules (QTAIM)...

Single-atom catalysts (SACs) have aroused significant interest in heterogeneous catalysis recent years because of their high catalytic selectivity and tunable activity various chemical reactions. Herein, non-noble metal SACs with 3d-series single atoms (M1) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) supported on MoS2 are computationally screened by using first-principles quantum-chemical theor...