Abstract

This work was inspired by a previous report (Janjua et al. J. Phys. Chem. A 113, 3576–3587, 2009) in which the nonlinear-optical (NLO) response strikingly improved with an increase in the conjugation path. Herein, the effect of donor and acceptor substitutions on the geometrical parameters, electronic, optical and reactivity of argon in organic matrices has been computed by computational methods. The 6–311 ++ g(2d,2p) basis set and second order Moller–Plesset perturbation theory are used to explore mixed-argon benzonitrile compounds (1–7) namely; hydrogen argon cyanide, methyl argon cyanide, phenyl argon cyanide, cyano-phenyl argon cyanide, hydroxy-phenyl argon cyanide, nitro-phenyl argon cyanide and methoxy-phenyl argon cyanide respectively. Mullikan population analysis, natural bonding orbital (NBO) analysis, frontier molecular orbital analysis, molecular electrostatic potential surface analysis, polarizability and hyperpolarizability of noble gases in organic matrices have been studied. The results indicate that the electron donating groups (hydroxy, methoxy, phenyl and methyl) and electron withdrawing groups (nitro and cyano) fine tune the HOMO–LUMO orbitals and nonlinear optical properties. NBO analysis confirmed that these donor–acceptor groups support the charge transfer in our investigated jack-in-the-box compounds. The linear polarizability and first hyperpolarizability results suggest that all the studied compounds are good candidates for NLO response and associated applications.

Graphic Abstract

中文翻译：

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千斤顶电光化合物的理论研究：混合氩气苯甲腈向簇模板的硅内设计

摘要

这项工作的灵感来自先前的报告（Janjua等人，J。Phys。Chem。A 113，3576-3587，2009），其中非线性光学（NLO）响应随着共轭路径的增加而显着改善。在本文中，已经通过计算方法计算了供体和受体取代对有机基质中氩的几何参数，电子，光学和反应性的影响。使用6–311 ++ g（2d，2p）基组和二阶Moller–Plesset微扰理论来研究混合氩苯甲腈化合物（1–7）即；氢氩氰化物，甲基氩氰化物，苯基氩氰化物，氰基-苯基氩氰化物，羟基-苯基氩氰化物，硝基-苯基氩氰化物和甲氧基-苯基氩氰化物。研究了Mullikan种群分析，自然键合轨道（NBO）分析，前沿分子轨道分析，分子静电势表面分析，稀有气体在有机基质中的极化率和超极化率。结果表明，给电子基团（羟基，甲氧基，苯基和甲基）和吸电子基团（硝基和氰基）对HOMO-LUMO轨道和非线性光学性质进行了微调。NBO分析证实，这些供体-受体基团支持我们研究的即用型化合物的电荷转移。

图形摘要