An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
الموضوعات : Journal of Physical & Theoretical ChemistryM.A Seyed Sajjadi 1 , R. Sayadi 2 , G. Ghasem 3 , KH. Kalateh 4
1 - Not-mentioned
2 - Not-mentioned
3 - Not-mentioned
4 - Not-mentioned
الکلمات المفتاحية: Ab initio calculation, NMR shielding Tensor, Nucleotide 5'- Monophosphates, Magnesium complexes,
ملخص المقالة :
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-transformation (CSGT) procedure were employed to calculate isotropic atomic shielding of the nucleotides using density functional theory at the B3LYP/6-31g** . These calculations yield molecular geometries in good agreement with available experimental data.
