Finite field study on nonlinear optical properties of substituted ketene N, S-acetals

被引：0
作者：
Peng Wang
Chuanguang Wang
Peiwang Zhu
Cheng Ye
机构：
[1] Chinese Academy of Sciences,Institute of Chemistry
来源：
Science in China Series B: Chemistry | 1998年 / 41卷
关键词：
substituted ketene N; S-acetals; molecular first hyperpolarizability; AMl/FF;
D O I：
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学科分类号：
摘要：
The nonlinear optical properties of title compounds calculated by AM1/finite field (AM1/FF) approach are discussed based on their crystal parameters. The origins of large molecular first hyperpolarizahilitiesβ and good transparency of the compounds are explained well through the aromatic character enhancement in the excited state and the short conjugation length in the ground state. Results show that the difference ofβ values obtained by two experimental methods (Solvatochromic and Hyper Rayleigh Scattering) is due to the molecular quasi-two-dimension character and the octupolar components’ contribution. The calculation has also demonstrated that the change ofγxxx caused by different donor substituents is linearly related with the Hammett substituent constant σ+.
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页码：156 / 161
页数：5
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