N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid (TOPCA) was synthesized by Michael addition-cyclo condensation. The molecular structure of TOPCA was optimized by B3LYP method with 6-311G(d,p) and aug-cc-pVDZ (Dunning) basis sets as well as CAM-B3LYP method with 6-311G(d,p) basis set. In addition, MEP, CHELPG and NBO analyses were carried out to understand the influence of hydrogen bonding interactions. The molecular structure of TOPCA is governed by intramolecular hydrogen bonding interactions (C-H…O) which influence charge transfer in TOPCA. The C-H…O interactions stimulate the emission property of TOPCA excited at 380 nm. Intramolecular H- bonding and charge transfer induce the second hyperpolarizability in TOPCA.

中文翻译：

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分子内氢键相互作用对N-对甲苯基-5-氧代吡咯烷-3-羧酸分子性能的影响：理论和实验研究

通过迈克尔加成环缩合反应合成了Np-甲苯基-5-氧代吡咯烷-3-羧酸（TOPCA）。TOPCA的分子结构通过B3LYP方法以6-311G（d，p）和aug-cc-pVDZ（Dunning）基础集以及CAM-B3LYP方法以6-311G（d，p）基础集进行了优化。此外，还进行了MEP，CHELPG和NBO分析，以了解氢键相互作用的影响。TOPCA的分子结构受分子内氢键相互作用（CH…O）的影响，该相互作用会影响TOPCA中的电荷转移。CH…O相互作用刺激了在380 nm激发的TOPCA的发射性质。分子内的H键和电荷转移在TOPCA中引起第二次超极化。