摘要
采用M06/6-31++G^**方法,研究温度对甘氨酸构象异构化反应的影响,得到7个稳定构象和9个过渡态。结果表明,甘氨酸分子内C-C键、C-N键和C-O键的旋转导致构象间的转变。温度升高,甘氨酸稳定构象的吉布斯自由能降低。异构化反应的活化自由能Ga逐渐增大,甘氨酸异构化反应的反应速率常数K逐渐升高。
M06/6-31++G^** method was used to study the conformational isomerization of glycine and the effect of temperature on them. Seven stable conformations and nine transition states were found, the conversion of conformation was induced by rotation of covalent bonds (C-C bond, C-N bond and C-O bond) of glycine. With the rising of temperature, Gibbs free energy of each conformation reduced, free energy of activation and reaction rate constant increased gradually.
作者
宋浩
李子春
鲍羽鹤
王海光
马瑞红
宿秋晗
SONG Hao;LI Zi-chun;BAO Yu-he;WANG Hai-guang;MA Rui-hong;SU Qiu-han(Department of Chemistry, Tangshan Normal University, Tangshan 063000, China;Tangshan No.2 Senior Middle School, Tangshan 063600, China;Department of Electrical Engineering Technology, Chengde Technicians College, Chengde 067000, China)
出处
《唐山师范学院学报》
2019年第3期19-21,共3页
Journal of Tangshan Normal University
基金
唐山师范学院化学系创青春项目基金(CX201719)
唐山师范学院创业训练项目(201710099020)
关键词
甘氨酸
异构化
温度
速率
glycine
isomerization
temperature
rate