Sun-Yeun Ding
2008
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Journal
Journal of Atomic and Molecular Physics
Abstract
The molecular structure and spectra properties of methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate have been studied using density functional theory B3LYP method and 6-311G*,6-311+G* basis set,and the equilibrious geometry parameters and maximal absorption wavelength of title compound were obtained.Methyl N-(4,6-dimethoxypyrimidin2-yl) carbamate molecule has Cs symmetry and large energy gap.The basis set has no effect on calculated results.