谷氨酸钠稳定构型和电子性质的量子化学研究  

The Computational Quantum Chemical Study on Stable Configurations and Electronic Properties of Monosodium Glutamate

作　　者：吕仁庆[1] 邢彬彬[1] 王元元[1] 井晓慧[1] 

机构地区：[1]中国石油大学(华东)化学化工学院,山东青岛266555

出　　处：《鲁东大学学报（自然科学版）》2011年第3期240-244,共5页Journal of Ludong University:Natural Science Edition

基　　金：中国石油大学(华东)创新基金(09CX04045A)

摘　　要：采用密度泛函理论方法,优化了L型和D型谷氨酸钠最稳定的结构.计算结果表明,在气相状态下,中性结构比双极离子结构稳定.自然轨道(NBO)电荷分析结果与电负性分析结果一致.前线轨道能量分析表明,L-谷氨酸钠作为电子给体比D-谷氨酸钠更活泼.拓扑性质分析表明,L-和D-谷氨酸钠分子中均有两个分子内氢键.电子圆二色性计算表明,L-和D-谷氨酸钠电子从基态向单重态激发态跃迁表现出活性.The most stable conformers of L-monosodium glutamate and D-monosodium glutamate in the gas phase were selected by density functional approaches.The calculated results show that the neutral structures of L-monosodium glutamate and D-monosodium glutamate are more stable than that of dipolar ions in the gas phase.The results of NBO analysis are in accord with the electronegativity analysis.The analyses of frontier orbital energies suggest that the L-monosodium glutamate as an electron donor is more active than D-monosodium glutamate.The topological properties indicate that both L-and D-monosodium glutamates have two intramolecular hydrogen bondings.The calculation of electronic circular dichroism exhibits that electron transition from ground state to singlet excited states of L-and D-monosodium glutamate is chiral optically active.

关 键 词：密度泛函理论 谷氨酸钠 分子内氢键 拓扑性质 电子圆二色性 

分 类 号：O641.12[理学—物理化学]