ISJ Theoretical & Applied Science 04(108) 2022

Philadelphia, USA

Abdukholisov, A., Eshimbetov, A. G., Razzoqova, S., & Ashurov, J. M.

DFT study of the solvate of ?-(N-benzoxazoline-2-one) acetic acid with formic acid comparing to its composition parts.

Full Article: PDF

Scientific Object Identifier: http://s-o-i.org/1.1/TAS-04-108-64

DOI: https://dx.doi.org/10.15863/TAS.2022.04.108.64

Language: English

Citation: Abdukholisov, A., Eshimbetov, A. G., Razzoqova, S., & Ashurov, J. M. (2022). DFT study of the solvate of ?-(N-benzoxazoline-2-one) acetic acid with formic acid comparing to its composition parts. ISJ Theoretical & Applied Science, 04 (108), 549-553. Soi: http://s-o-i.org/1.1/TAS-04-108-64 Doi: https://dx.doi.org/10.15863/TAS.2022.04.108.64

Pages: 549-553

Published: 30.04.2022

Abstract: Present work describes the DFT studies of ?-(N-Benzoxazolin-2-one)acetic acid and its solvate with formic acid comparing to N-benzoxazoline-2-one and 2-aminoacetic acid. The electronic structures of these compounds are considered using quantum chemical parameters, the distribution of the total charge and the surface of the electrostatic potential on the atoms. In addition, non-covalent interactions were studied for the solvate molecule.

Key words: benzoxazolin-2-one, ?-(N-Benzoxazolin-2-one)acetic acid, DFT, ESP surface, global quantum-chemical parameters.