Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (\it E)-\it N\prime-(2-bromo\-benzyl\-idene)-4-methylbenzohydrazide

Anitha, Azhagan Ganapathi and Arunagiri, Chidambaram and Subashini, Annamalai (2019) Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (\it E)-\it N\prime-(2-bromo\-benzyl\-idene)-4-methylbenzohydrazide. Acta Crystallographica Section E, 75 (2). pp. 109-114. ISSN 1600-5368

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Abstract

The title mol\-ecule, C\sb 15H\sb 13BrN\sb 2O, displays a \it trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1(3)\circ. In the crystal, mol\-ecules are connected by N—-H⋅sO and weak C—-H⋅sO hydrogen bonds, forming \it R\sb 2\sp 1(6) ring motifs and generating chains along the \it a—axis direction. The optimized structure generated theoretically \it via density functional theory (DFT) using standard B3LYP functional and 6—311G(d,p) basis-set calculations renders good support to the experimental data. The HOMO—LUMO behaviour was elucidated to determine the energy gap. The inter\-molecular inter\-actions were qu\-anti\-fied and analysed using Hirshfeld surface analysis.

Item Type:	Article
Uncontrolled Keywords:	crystal structure, hydrogen bonding, DFT, Hirshfeld surface analysis
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	LA manjunath user
Date Deposited:	16 Oct 2019 11:12
Last Modified:	20 Jun 2022 05:50
URI:	http://eprints.uni-mysore.ac.in/id/eprint/9227

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