An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
نویسندگان
چکیده مقاله:
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.
منابع مشابه
an 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...
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عنوان ژورنال
دوره 1 شماره 2
صفحات 57- 64
تاریخ انتشار 2004-08-01
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