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...

structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...

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...