ISJ Theoretical & Applied Science 12(104) 2021

Philadelphia, USA

Amanov, B. Sh., Ashurov, J. M., Eshimbetov, A. G., Zakhidov, K. A., & Ibragimov, B. T.

Hirshfeld surface analysis and dft study of electronic structure of ?-(n-benzoxazoline-2-thion.

Full Article: PDF

Scientific Object Identifier: http://s-o-i.org/1.1/TAS-12-104-108

DOI: https://dx.doi.org/10.15863/TAS.2021.12.104.108

Language: English

Citation: Amanov, B. Sh., Ashurov, J. M., Eshimbetov, A. G., Zakhidov, K. A., & Ibragimov, B. T. (2021). Hirshfeld surface analysis and dft study of electronic structure of ?-(n-benzoxazoline-2-thion. ISJ Theoretical & Applied Science, 12 (104), 1012-1017. Soi: http://s-o-i.org/1.1/TAS-12-104-108 Doi: https://dx.doi.org/10.15863/TAS.2021.12.104.108

Pages: 1012-1017

Published: 30.12.2021

Abstract: In this paper, the Hirshfeld surface analysis and DFT study of ?-(N-benzoxazoline-2-thion) propionic acid was discussed. Hirshfeld surface analysis indicates that the most significant contacts in packing are H···H (30.2%), followed by H···O/O···H (29.2%), C···H/H···C (13.3.5%) and S···H/H···S (11.5%). By DFT calculations, electron densities on atoms and frontier MOs, as well as, MO energies and global quantum-chemical parameters based on them have been determined. Furthermore, the electron-rich and electron-deficit centers of ?-(N-benzoxazoline-2-thion) propionic acid has been determined through ESP surface analysis.

Key words: benzoxazoles, ?-(N-benzoxazoline-2-thione)propionic acid, Hirshfeld surface analysis, hydrogen bonds, ?–? interactions, DFT.