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题名: Electronic structures of asymmetrically substituted phthalocyanines and their second non-linear optical properties
作者: Zhang, TL;  Yan, JM
关键词: asymmetrically substituted phthalocyanines ;  dipole moment ;  energy gap differences of frontier orbitals ;  second order non-linear optical coefficient
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2001-03-01
卷: 19, 期:3, 页:233-240
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Quantum-chemical AM1 calculations were performed to study the geometries, the electronic structures and the second nonlinear optical properties of phthalocyanine and some asymmetrically substituted phthalocyanines, which include tert-butyl, amino, dimethylamino, nitro, fluoro, chloro, bromo, iodo and nitrile substituents. The relationships of the second non-linear optical coefficients beta with dipole moment mu, and beta with the energy-gap differences of frontier orbitals DeltaE(DA) were discussed. Two relationships are regular and all DeltaE(DA) - mu show very good linear relationship.
关键词[WOS]: MOLECULES ;  HYPERPOLARIZABILITY
语种: 英语
WOS记录号: WOS:000167304600004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138833
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Zhang, TL,Yan, JM. Electronic structures of asymmetrically substituted phthalocyanines and their second non-linear optical properties[J]. CHINESE JOURNAL OF CHEMISTRY,2001,19(3):233-240.
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