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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto-Enol Equilibria of Salicylideneanilines
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Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto-Enol Equilibria of Salicylideneanilines

机译：水杨基苯胺的酮-烯醇平衡中二阶非线性光学响应的​​从头算研究

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摘要

The keto-enol(K-E)tautomerization equilibrium,more precisely,the keto-amine/enol-imine equilibrium,has been investigated for a series of substituted salicylideneanilines in view of designing compounds with a contrast of second-order nonlinear optical properties.Substituting the salicylidene ring by an acceptor group or the other ring by a donor prevents the K form from being stable,whereas in the other cases,the K form can easily be converted to the E form due to the small activation barrier,figuring out in most cases that the K form is metastable.For a representative set of donor/acceptor substituents,the E and K forms present a sufficiently large contrast of beta to allow its detection by using electric-field-induced second harmonic generation or hyper-Rayleigh scattering.The largest beta values are mainly associated with species bearing a donor in the para position of the salicylidene ring and an acceptor on the other ring whereas the largest beta values are generally found for the E form.
机译：考虑到设计具有二阶非线性光学性质对比的化合物，已经研究了一系列取代的水杨基苯胺的酮-烯醇（KE）互变异构平衡，更准确地说是酮-胺/烯醇-亚胺平衡。受主基团形成的水杨基环或施主基团形成的另一个环阻碍了K形式的稳定，而在其他情况下，由于活化势垒小，K形式很容易转化为E形式，这在大多数情况下是无法理解的。对于一组代表性的供体/受体取代基，E和K形式呈现出足够大的β对比度，从而可以通过电场诱导的二次谐波产生或超瑞利散射对其进行检测。最大的β值主要与在亚水杨基环的对位带有供体且在另一个环上具有受体的物种有关，而通常为最大的β值是电子表格。

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