Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...

This paper presents the results of DFTanalysis and electron-structural coordination properties, boundary molecular orbitals descriptors global reactivity various forms glutamine, using quantum-chemical calculation.For MEP was calculated DFT/B3LYP program, basis 6-311G++(d,p) surface electrostatic potential constructed

The geometries and relative energies of 3t-pentyl-2r,6c-diphenyl/di(thiophen-2-yl)piperidin-4ones (PIPs) and their oxime derivatives (PIPOXIs) have been investigated. The structural and spectroscopic analyses of PIPs and PIPOXIs were made by using B3LYP level with 6-311G(d,p) basis set. The optimized parameters show that the piperidi-4-one ring adopts chair conformation. Observed chemical shift...

Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B3LYP DFT functional (B4(XQ3)LYP-approach) and supplementing it with an empirical correction term G(X) having t...

The Molecular structure, conformational stability and vibrational frequencies of succinonitrile NCCH2CH2CN have been investigated with ab initio and density functional theory (DFT) methods implementing the standard 6-311++G* basis set. The potential energy surfaces (PES) have been explored at DFT-B3LYP, HF and MP2 levels of theory. In agreements with previous experimental results, the molecule ...

The possible conformations in the most stable structure of cyclophosphamide were investigated at the DFT-B3LYP and MP2/6-311G** levels of calculation. The axial structure is calculated to be lower in energy than the equatorial form of cyclophosphamide by 5 (MP2) to 6 (DFT) kcal mol−1 because of a very weak anomeric effect and weak conjugation. Further it is the same structure as the one found i...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

In this paper we study the small Na+N (N 12) cationic clusters fragmentation channels, with all electronic calculations performed at the B3LYP/6–311G+(d,p) DFT level of theory. For these cluster sizes, we obtain for all neutral, cationic, bi-cationic and anionic species the optimized geometries, total energies and electronic properties such as the adiabatic ionization potentials, electron affin...

The structures of phosphated titania and sulphated titania are studied with a combined approach using DFT/B3LYP/Lanl2DZ and experimental studies such as XRD, XPS, and DRIFT spectra. The infrared absorptions, Mulliken charges, bond lengths, and dipole moments are investigated for the phosphated and sulphated titania structures optimized by DFT calculations. The XRD patterns obtained for both the...