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Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole

机译：取代基对Li @ calix [4]吡咯的电子特性和非线性光学性质影响的理论研究

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摘要

Electrides, a novel kind of ionic compound in which electrons serve as anions, have been proposed as potential second-order nonlinear optical (NLO) materials. In this work, the substituent effects on the electride characteristics and the NLO behaviour of Li@calix[4]pyrrole with an electride-like structure were studied theoretically. The results show that electron-donating and electron-withdrawing groups can effectively increase and decrease the first hyperpolarizability ( β _(0) ), respectively, without affecting the electride characteristics (electron population). More interestingly, lithiation in which four H atoms bonded to N atoms are substituted by four Li atoms within the core structure of Li@calix[4]pyrrole remarkably improves the electride characteristics, with a large electron population of 0.74 e (1.02 e) at the NNA (ELF) basins, making this structure perhaps the first formal molecular electride with almost one electron isolated from the rest of the molecules. Furthermore, a relationship between the electride characteristics and the NLO properties is found: the more delocalization the excess electron of the electride experiences, the larger the β _(0) value is. The present investigation may provide useful information for exploring high-performance second-order nonlinear optical materials based on organic electrides.
机译：作为一种潜在的二阶非线性光学（NLO）材料，人们提出了以电子为阴离子的新型离子化合物-电离子体。在这项工作中，从理论上研究了取代基对具有类电子结构的Li @ calix [4]吡咯的电子特性和NLO行为的影响。结果表明，给电子基团和吸电子基团可以分别有效地增加和减少第一超极化率（β_（0）），而不会影响电子特征（电子种群）。更有趣的是，在Li @ calix [4]吡咯的核心结构内，四个与N原子键合的H原子被四个Li原子取代的锂化显着改善了电子学特性，其电子密度为0.74 e（1.02 e）。 NNA（ELF）盆地，使这种结构可能是第一个正式的分子电子，其中几乎有一个电子与其余分子隔离。此外，发现了驻极体特性与NLO性质之间的关系：驻极体中过量电子经历的离域越多，β_（0）值越大。本研究可为探索基于有机电子的高性能二阶非线性光学材料提供有用的信息。

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