Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative

Chandini, K. M. and Khadri, M. J. Nagesh and Amoghavarsha, N. and Sridhar, M. A. and Shaukath Ara Khanum (2022) Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative. Heliyon, 8 (8). ISSN 2405-8440

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Abstract

The compound (E)-ethyl 3-(2-(2,4-dinitrophenyl)hydrazono)butanoate (3) was synthesised and crystallized using ethanol as a solvent. The compound was characterized by H-1 NMR, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic crystal system with the space group P2(1)/c. The intermolecular interactions and the interaction energies responsible for the stabilization of the molecules were determined by Hirshfeld surface analysis and energy framework calculations. The structure of the compound was optimized by Density Functional Theory calculations and HOMO-LUMO energy gap was calculated. The non-covalent interactions were revealed by reduced density gradient analysis. The Mulliken atomic charges and natural atomic charges were calculated by density functional theory calculations. The reactive sites present in the molecule are shown by molecular electrostatic potential map. The inter and intra molecular charge transfer were investigated by NBO analysis.

Item Type:	Article
Uncontrolled Keywords:	Schiff base; HOMO-LUMO; Non-covalent interactions; NBO
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	20 Jul 2023 07:13
Last Modified:	20 Jul 2023 07:13
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17659

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