Xu You
2010
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Journal
Journal of Atomic and Molecular Physics
Abstract
The N-(4-nitrophenyl) maleimide was a novel synthesized NPMI compounds. The geometric structure of N-(4-nitrophenyl) maleimide molecule were optimized and the frequency、 thermodynamic properties of N-(4-nitrophenyl) maleimide molecule were calculated at B3LYP/6-311++G~(**) level, the IR speetrum、Raman spectrum and thermodynamic properties on the differ temperature about N-(4-nitrophenyl) maleimide molecule were obtained. The result shows that the two C=O in the molecule and the five-membered ring was on the same plane, the N-O of the nitryl on the benzene ring and the hexatomic ring was on the same plane too, the five-membered ring and the hexatomic ring become dihedral angle about 129.6°, the total molecule structure were no symmetry; there were good function relation formula between the thermodynamic properties such as heat contain, entropy,enthalpy and temperature.