Abstract

The geometrical structures of the cyclopenta[b]pyrrol-2-ones were optimized at the DFT/B3LYP/6-31G* level of theory, and the obtained structures were confirmed to be minima on the potential energy surface by frequency calculations. Based on the optimized configurations, electronic excitation and emission were studied with the TD-DFT method. The energy behavior of A, B, and C have been examined in the THF solvent using the polarizable continuum (PCM) model. Molecular frontier orbital energy levels, UV–Vis spectra, heat maps, and fluorescence properties were investigated in detail. Furthermore, based on an analysis of hydrogen bonding interactions between HIV-1 protease and compound C, it can be concluded that C is expected to form a stable hydrogen bonding with ILE 50. All the work in this paper provides a theoretical basis for the research on pyrrol-2-ones.

中文翻译：

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环戊[b]吡咯-2-酮衍生物的性质的理论预测

摘要

在理论上的DFT / B3LYP / 6-31G *水平上优化了环戊[ b ]吡咯-2-酮的几何结构，并通过频率计算证实了所获得的结构在势能面上最小。在优化配置的基础上，采用TD-DFT方法研究了电子激发和发射。已使用可极化连续体（PCM）模型在THF溶剂中检查了A，B和C的能量行为。详细研究了分子边界轨道能级，UV-Vis光谱，热图和荧光性质。此外，基于HIV-1蛋白酶与化合物C之间的氢键相互作用的分析，可以得出结论，预期C与ILE 50形成稳定的氢键。本文的所有工作为吡咯-2-酮的研究提供了理论基础。