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 research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

In this study, B12N12 Nano ring has been selected because it consist of four 6-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12...

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) ...

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 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...

Ab initio and density functional theory calculations are used to examine complexes formed between H2CO and H2CS with 1, 2, and 3 molecules of SO2. The nature of the interactions is probed by a variety of means, including electrostatic potentials, natural bond orbital, atoms in molecules, energy decomposition, and electron density redistribution maps. The dimers are relatively strongly bound, wi...

The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters,dipolemoments,HOMO-LUMO(highest occupied molecular orbital,lowest unoccupied molecular orbital) energy gaps, absorptio...

Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH₃, SiH₃, SiMe(SitBu₃)₂, SiiPrDis₂, Tbt (=C₆H₂-2,4,6-(CH(SiMe₃)₂)₃), and Ar* (=C₆H₃-2,6-(C₆H₂-2, 4,6-i-Pr₃)₂)). The theoretical results show that these triply bonded RTl≡PR compounds have a preference for a...