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 Chemistry

M.A Seyed Sajjadi ¹ , R. Sayadi ² , G. Ghasem ³ , KH. Kalateh ⁴

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تاريخ الإرسال : 05 الجمعة , رجب, 1436 تاريخ التأكيد : 05 الجمعة , رجب, 1436 تاريخ الإصدار : 15 الأحد , جمادى الثانية, 1425

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.