文章基本信息

标题：Non-Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations
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作者：Nouar Sofiane Labidi
期刊名称：Open Access Library Journal
印刷版ISSN：2333-9705
电子版ISSN：2333-9721
出版年度：2014
卷号：1
期号：3
页码：1-10
DOI：10.4236/oalib.1100420
语种：English
出版社：Scientific Research Pub
摘要：We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO2-(CH=CH)3-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311++G(2d,p) level of theory. Polarizabilities of these molecules were calculated at the same level of theory. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMOs and molecular LUMOs energies. The study revealed that the substituted hexatriene had large β values and hence may have potential applications in the development of non linear optical materials.
关键词：Ab InitioPolarizabilityNon-Linear OpticsHyperpolarizability