In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determi...

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...

Herein we present, an exhaustive docking analysis considering the case of autotaxin (ATX). HA155, a small molecule inhibitor of ATX, is co-crystallized. In order to further extract conclusions on the nature of the bond formed between the ligands and the amino acid residues of the active site, density functional theory (DFT) calculations were undertaken. However, docking does not provide reprodu...

Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared with those of benzoylacetone (BA) and acetylacetone (AA), the parent molecule. IR and Raman spectra of DBM and its deuterated analogue were clearly assigned. The calculated hy...