The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...

Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for the computation of single-particle excitation energies, particular, lower bound excited singlet states, which primary interest photochemistry. This takes inspiration from recently developed Becke’s exciton model, where key ...

in this paper, the structural properties of the b30n20 molecule have been investigated at b3lyp/6-31g (d) level of theory. the optimized structure and electronic properties calculations for the studiedmolecule have been performed using gaussian 03 program. a mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. the naturalbondi...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

Having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. It is important to release drugs in cell without damaging healthy cells of tissues under study. Researchers have shown the fact that nanotubes can perform this function perfectly. To this objective, in the present study the interactions between four anti-cancer dr...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...

A series of tetraphenylporphyrins appended at the β-pyrrolic position with an ethynylphenylene- or ethynylpyridine-substituent have been subjected to spectroscopic and density functional theory (DFT) analyses. The mean absolute deviation between corresponding experimental and DFT-derived vibrational spectra is up to 10.2 cm(-1), suggesting that the DFT B3LYP/6-31G(d) method provides an accurate...

In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime for both experimental computational was reported. The solid-state FT-IR spectrum observed in the range 4000–400 cm-1 CDCl3 solvents were used 1H 13C NMR analysis. molecular geometry calculated using Density Functional Theory (DFT/B3LYP) method ground state with 6-31G(d, p...

Having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. It is important to release drugs in cell without damaging healthy cells of tissues under study. Researchers have shown the fact that nanotubes can perform this function perfectly. To this objective, in the present study the interactions between four anti-cancer dr...