| Theoretical Investigation on the Second-order Nonlinear Optical Properties of Chiral Amino Acid Zinc（Ⅱ） Porphyrins |
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| 引用本文： | 刘海洋,田俊春,应晓,徐志广,廖世军,张启光.Theoretical Investigation on the Second-order Nonlinear Optical Properties of Chiral Amino Acid Zinc（Ⅱ） Porphyrins[J].结构化学,2005,24(3):263-268. |
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| 作者姓名： | 刘海洋 田俊春 应晓 徐志广 廖世军 张启光 |
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| 作者单位： | LIU Hai-Yanga② TIAN Jun-Chuna YING XiaobXU Zhi-Guanga LIAO Shi-Juna CHANG Chi-Kwongc② a (Department of Chemistry，South China University of Technology，Guangzhou 510641，China) b(Department of Applied Physics，South China University of Technology，Guangzhou 510641，China) c (Department of Chemistry，The Hong Kong University of Science and Technology，Hong Kong，China) |
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| 基金项目： | This work was supported by the NNSFC (20476034，NSFC/HKUST43)，NSF of
Guangdong Province (000489) and SRF for ROCS，State Education Ministry. |
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| 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 optim.zed at the semiempirical PM3 quantum chemistry level, showing due to the cancellation of symmetric center, these amino acid zinc(H) porphyrins exhibit second order nonlinear optical response. The analysis of β components indicated that these amino acid zinc(Ⅱ) porphyrins are of multipolarizabilities, 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 X^(2) susceptibility of chiral material, is increased significantly with the increase of side chain group of amino acids.
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| 关 键 词： | 非线性光学特征 手性氨基酸锌 卟啉 杂环化合物 |
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