The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H…π interaction with phosphazene ring. The molecules...
Finally, we analyzed the effects of the atomic relaxation on the DFT-calculated frictional forces. We found there was no significant difference in the friction forces calculated by DFT with or without atomic relaxation at lower pressures. However, atomic relaxation had a positive effect on the ...
New cellobiose H /ψ H maps are generated using a mixed basis set DFTr method, found to achieve a high level of confidence while reducing computer resources dramatically. Relaxed iso-potential maps are created for different conformational states of cellobiose, showing how glycosidic bond dihedral ang...
Shirvani BB, Beheshtian J, Esrafili MD, Hadipour NL (2010) DFT study of NH 3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes calculated binding energies, NMR and NQR parameters. Phys B 405:1455–1460...
DFT study of CH4 adsorption on the (5,0), (4,4), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters molecule adsorbed on external surface of H-capped (4,4) (5,5), (6,6) and (5,0) single-walled carbon nanotubes (SWCNTs) is...
The electronic structure and geometry optimization of cobaltocene and nickelocene molecules are calculated using DFT/B3LYP with the basis set of 6-31G..Tesfalem Belay Woldeamanuale
A promising six-descriptor linear model with good statistical fitting and predicting capability were developed with the help of DFT. The model is based on EHOMO, ELUMO, μ, S, W and X. The reliability of this model is clear from its correlation coefficient (R2=0.95) and cross-validation ...
The minimum energy path (MEP) of the reaction, CFCHFCF+ H → transition state (TS) → CFCFCF+ H, has been computed at different levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6‐31++G**, BH&HLYP/cc‐pVDZ, BMK/6‐31++G**, M05/6‐...
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structureRadical-molecule complexAmmoniaHydroperoxyl radicalHydrogen bondingIn the title compound, C11H7NO4, there is a dihedral angle of 45.80(7)掳 between the planes of the benzene and maleimide rings. The ...
DFTCrystal structureBlue proteinPacking forcesThe Cambridge Crystallographic Database (CSD) shows [CuIIL4]2+ complexes, L=acyclic amine, fitting well with theoretically calculated structures to describe a planar-to-flat tetrahedral transformation pathway. Statistically, the CuII "planar" coordination ...