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《Jilin Normal University Journal(Natural Science Edition)》 2013-04
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Theoretical Study on the Structural Characteristics of Chiral Alpha Alanine Under Isolated Condition

LIU Feng-ge;ZHAO Yan-hui;QIAN Yan;LUO Xiang-yi;MA Hong-yuan;YU Tian-rong;WANG Zuo-cheng;Medicine two Department,Baicheng Medical College;Physics Department,Baicheng Normal College;Media Department,Baicheng Normal College;  
In this paper,we theoretically calculated the structural characteristics of chiral Alpha Alanine under isolated condition using the B3LYP method based on density functional theory with the 6-31+g( d,p) basis set and Gaussian03.First,three kind of possible configurations of alpha alanine molecular was optimized,then we obtained three stable configuration by calculating the infrared vibration frequency.Then we ascertained the most likely configuration of alpha alanine molecules through the principle of the lowest energy.And we got the structure of it 's enantiomers by the space structure characteristics of chiral molecular,carried out the optimization structure.Finally calculated VCD spectrum and the molecular frontier orbital on B3LYP/6-31+g( d,p) level.
【Fund】: 吉林省科技发展计划资助项目(20130101131JC);; 国家自然科学基金项目(11004076);; 白城师范学院科技计划重点项目(2013第A2号)
【CateGory Index】: O561
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