A Theoretical Study on Second Harmonic Generation Hyperpolarizabilities of Phenylalanine Polypeptides

作     者：Jing Wei,Jin-Yun Wang,Min-Yi Zhang,Guo-Liang Chai,Chen-Sheng Lin,and Wen-Dan Cheng~* State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou,Fujian 350002,China 

会议名称：《中国化学会第六届全国结构化学学术会议》

会议日期：2012年

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

摘      要：The second-harmonic generation(SHG) hyperpolarizabilities of phenylalanine and homopolypeptides are investigated by quantum mechanical calculation combined with the sum-over-states(SOS) *** geometries of peptides containing phenylalanine(phe)(n=1-8) are optimized by B3LYP/6-31g(d) method, and they form the special structures likeβ-sheet(a common protein second structure).It is found that the