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Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores
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نویسنده
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Ghiasi Reza ,Heidarbeigi Azadeh
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منبع
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journal of applied chemical research - 2015 - دوره : 9 - شماره : 4 - صفحه:7 -17
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چکیده
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Density functional theory (dft) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of benzyne-based chromophores at b3lyp/6-31g(d,p) level. the effects on the hyperpolarizabilities of various donor and acceptor substituent (h, f, cl, br, me, nh2, oh, nh_3+, cooh, cho, cn, no, no_2) were studied. the results revealed a significant influence of the substituent on the first hyperpolarizability of this compound.
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کلیدواژه
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Benzyne-Based Chromophores ,Nonlinear optics ,Density functional theory
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آدرس
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Islamic Azad University, East Tehran Branch, Department of Chemistry, ایران, Islamic Azad University, East Tehran Branch, Department of Chemistry, ایران
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Authors
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