Theoretical Investigation on the Second-order Nonlinear Optical Properties of Chiral Amino Acid Zinc(Ⅱ) Porphyrins

作     者：刘海洋 田俊春 应晓 徐志广 廖世军 张启光 

作者机构：DepartmentofChemistrySouthChinaUniversityofTechnologyGuangzhou510641China DepartmentofApphedPhysicsSouthChinaUniversityofTechnologyGuangzhou510641China DepartmentofChemistryTheHongKongUniversityofScienceandTechnologyHongKongChina 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2005年第24卷第3期

页      面：263-268页

核心收录：

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] 

基　　金：This work was supported by the NNSFC (20476034 NSFC/HKUST43) NSF of Guangdong Province (000489) and SRF for ROCS State Education Ministry 

主　　题：chiral amino acid zinc(II) porphyrin nonlinear optical property TDHF/PM3 

摘      要：Static second-order nonlinear optical effects of amino acid zinc(II) porphyrins 1, 2, 3 and 4 were calculated by the TDHF/PM3 method based on the molecular structures optimized at the semiempirical PM3 quantum chemistry level, showing due to the cancellation of symmetric center, these amino acid zinc(II) porphyrins exhibit second order nonlinear optical response. The analysis of β components indicated that these amino acid zinc(II) porphyrins are of multipola- rizabilities, and they may be ascribed as the “mixture of octupolar and dipoar molecules with ||βJ=3||/||βJ=1|| ≈ 5. It is found that there are no significant differences between the static β values of non-chiral and chiral amino acid zinc(II) porphyrins. However, the βxyz component, which is quite important to quadratic macroscopic χ (2) susceptibility of chiral material, is increased significantly with the increase of side chain group of amino acids.