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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >2-amino-4-nitroaniline, a known compound with unexpected properties
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2-amino-4-nitroaniline, a known compound with unexpected properties

机译：2-氨基-4-硝基苯胺，一种具有出乎意料特性的已知化合物

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摘要

2-Amino-4-nitroaniline crystallizes in a noncentro symmetric space group, which gives it significant potential for second-order nonlinear optical properties (NLO) in the bulk. Crystallographic and linear-polarized IR-spectrocopic data in the solid state unambiguously confirm a quinoide-like structure in the ground state in contrast to UV and theoretical data, which indicate an aromatic one for the excited state. UV-vis spectral elucidations in solutions with different polarities indicate a significant charge-transfer band with shifts of up to 100 nm, corresponding to a large value for the molecular first hyperpolarizability. Calculations of the UV-and IR-spectroscopic properties confirm the stabilization of the quinoide-like structure in the ground state, as well as the theoretically predicted NLO properties at the molecular level and provide a value of beta(tot), which is some 3.6 times higher than the analogous parameter for p-nitroaniline, a classical compound with experimentally confirmed NLO properties.
机译：2-氨基-4-硝基苯胺在非中心对称的空间群中结晶，这使其在本体中具有二阶非线性光学性质（NLO）的巨大潜力。与紫外和理论数据相反，固态的晶体学和线性极化的红外光谱数据明确地确认了基态的喹啉类结构，这表明其为激发态。在具有不同极性的溶液中进行的紫外可见光谱阐明表明，电荷转移带具有高达100 nm的位移，这对应于分子首次超极化的较大值。紫外和红外光谱性质的计算证实了基态类喹啉类结构的稳定性以及分子水平上理论上预测的NLO性质，并提供了约3.6的beta（tot）值。比对硝基苯胺（具有实验证实的NLO性质的经典化合物）的类似参数高出三倍。

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