In this study, B12N12 Nano ring has been selected because it consist of four 6-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12...

density functional (dft) calculations at m05-2x/aug-cc-pvdz level were used to analyze the interactions between dimethyl sulfoxide (dmso) dimers. the structures obtained have been analyzed with the atoms in molecules (aims) and natural bond orbital (nbo) methodologies. four minima were located on the potential energy surface of the dimers. three types of interactions are observed, ch•••o, ch•••...

in this research at the first metoprolol drug and its fullerene derivative were optimized. natural bond orbital (nbo), nuclear indepndent chemical shift (nics) and finally ir calculations, for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical...

One-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. In this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...

Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...

In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, its hydroxylated derivative (1H-VLB), an active metabolite. The geometry optimizations frequency carried out by using density functional theory (DFT)/B3LYP with the 6-311++G (d, p) basis set. To define water phase behaviors, renewed universal SMD solvation model for bot...

In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...

Cocrystals of 4,4'-bipyridyl and several carboxylic acids were grown from the methanol solution of the cocrystal formers. Complete (14)N NQR spectra of these cocrystals have been measured using (1)H-(14)N nuclear quadrupole double resonance. The principal values of the quadrupole coupling tensor are calculated from the (14)N NQR frequencies. A large variation in the (14)N quadrupole coupling co...

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resista...