A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

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...

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...

sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand anti-cancer agent, and reduces blood pressure, and also has anti-allergic effects.in this article, six theoretical methods have been used for calculation of physical parameters insolforaphane and several similar compounds. we calculated physical parameters like atomic charges.energy (ae) ...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...