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.
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Funding
This work was financially supported by the Talent Scientific Research Fund of LSHU (no. 2016XJJ-010), the 2016 General Project of Education Department of Liaoning Province (no. L2016003), the Doctoral Research Fund of Liaoning Science and Technology Department (no. 20170520158), the Opening Funds of Key Laboratory of Synthetic and Biological Colloids, Ministry of Education, Jiangnan University (JDSJ2018-05) and the Opening Project of State Key Laboratory of Polymer Materials Engineering (Sichuan University) (grant no. sklpme2019-4-24).
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Li Yan Xu, Zhou, Y., Wang, B. et al. Theoretical Prediction of Properties of Cyclopenta[b]pyrrol-2-one Derivatives. Russ. J. Phys. Chem. 94, 2072–2076 (2020). https://doi.org/10.1134/S0036024420100313
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DOI: https://doi.org/10.1134/S0036024420100313