Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichiorobenzyliciene)benzohydrazide

被引：1
|
作者：
Sivajeyanthi, Palaniyappan [1 ]
Jeevaraj, Muthaiah [1 ]
Edison, Bellarrnin [1 ]
Balasubramani, Kasthuri [1 ]
机构：
[1] Govt Arts Coll Autonomous, Dept Chem, Karur 639005, Tamil Nadu, India
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2019年 / 75卷
关键词：
crystal structure; Schiff base; hydrogen bonding; Hirshfeld surface analysis; INTERMOLECULAR INTERACTIONS; DNA CLEAVAGE; COMPLEXES; BINDING; COPPER(II);
D O I：
10.1107/S2056989019001816
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The title Schiff base compound, Cl4H9BrCl2N20, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)degrees formed between the benzene rings. In the crystal, molecules are linked by N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, forming chains along [001] which enclose R-2(1)(6) loops. The intermolecular interactions were investigated by Hirshfeld surfaces analysis and two-dimensional fingerprint plots. The DFT-B3LYP/6-311 G++(d,p) method was used to determine the HOMO-LUMO energy levels.
引用
收藏
页码：324 / +
页数：8
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