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

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 ¹H NMR, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic crystal system with the space group P2₁/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

SUBMITTER: Chandini KM 

PROVIDER: S-EPMC9434054 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature