The structure of model magnesium hydrate pyrimidine nucleotides (CMP, UMP, dTMP) adducts has been studied at the Hartree-Fock level and by using LANL2DZ basis set for magnesium and 6-31g* basis set for other atoms. The basis set superposition error (BSSE) begins to converge for used Method/basis set. A natural bond orbital calculation was carried out at the Hartree-Fock level and 6-3 lg* basis set of theory to determined donor-acceptor (bonding-antibonding) interactions. 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 and magnesium hydrate-pyrimidine nucleotides by using density functional theory at the B3LYP/6-31g** and HF/6-31g** level.
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