In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done.  At the     first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C<sub...

In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...

according to the bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. a thermodynamical cycle is proposed to calculate absolute pka values forbronsted acids in aqueous solution. the equilibrium of dissociation of a bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. there fore the pka valuedepends...

Ab initio calculations of a chemical shift at the HF/6-31G(d,p)//B3LYP/6-31G(d) level on a model system representing the interaction between Zn++ and the thiazoline ring of Bacitracin A is used for studying the binding mode between the metal ion and the ring system. The simulations show that a reinterpretation of the shift effects seen in the NMR spectra of the zinc–Bacitracin A complex may be ...

In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...

We analyze the feasibility of extremely rapid estimation of correlation energy from the HF-SCF charge distribution in w Ž . x closed-shell molecules. In Kristyan’s previous work Chem. Phys. 224 1997 33-51 a simple linear relationship using atomic correlations was developed in order to calculate correlation energy of molecules. This method has been further refined in this Letter. The proposed me...

We developed a program code of configuration interaction singles (CIS) based on a numerical grid method. We used Kohn-Sham (KS) as well as Hartree-Fock (HF) orbitals as a reference configuration and Lagrange-sinc functions as a basis set. Our calculations show that KS-CIS is more cost-effective and more accurate than HF-CIS. The former is due to the fact that the non-local HF exchange potential...

BACKGROUND Little is known about the relationship between serum magnesium (Mg) and C-reactive protein (CRP) in heart failure (HF). AIM OF THE STUDY To investigate the relationship, if any, between serum Mg and CRP in HF patients and, concomitantly, to test a hypothesis that Mg supplementation might affect serum CRP levels. METHODS Serum Mg and CRP were evaluated in 68 patients with chronic ...