Ab initio molecular orbital theory
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چکیده
منابع مشابه
An Ab initio and chemical shielding tensors calculations for Nucleotide 5’-Monophosphates in the Gas phase
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...
متن کاملAn ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...
متن کاملA Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes
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...
متن کاملAb initio studies of fullerene effect on chemical properties of naphazoline drop
Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in water by density functional theory (DFT) methods. Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics. The present study on naphazoline drug and its fullerene connected form were carried out using computerized calculations of Gaussian program in b3lyp/6-31g le...
متن کاملOverview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic Materials
This is a review of molecular modelling techniques which may be applied to studies of energetic materials. It focusses on ab initio ('first-principles') molecular orbital calculations, since these methods offer the greatest accuracy. Since ab initio calculations are very computer-intensive, approximate MO methods are also discussed, which offer reasonably accurate predictions with reduced calcu...
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