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
相关论文
共 50 条
  • [1] Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-4-bromo-N '-(4-methoxybenzyliciene)benzohydrazide
    Balasubramani, Kasthuri
    Premkumar, Ganesan
    Sivajeyanthi, Palaniyappan
    Jeevaraj, Muthaiah
    Edison, Bellarmin
    Swu, Toka
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2018, 74 : 1500 - +
  • [2] (E)-4-Bromo-N′-(2-thienylmethylene)benzohydrazide
    Jing, Zuo-Liang
    Yu, Ming
    Chen, Xin
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2007, 63 : O3925 - U1834
  • [3] (E)-4-Bromo-N′-(2-nitrobenzylidene)benzohydrazide
    Zhang, Ming-Jun
    Yin, Li-Zi
    Wang, Da-Cheng
    Deng, Xu-Ming
    Liu, Jing-Bo
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2009, 65 : O508 - U1683
  • [4] (E)-4-Bromo-N′-(2-chlorobenzylidene)benzohydrazide
    Shu, Xiao-Hong
    Diao, Yun-Peng
    Li, Mo-Lin
    Yan, Xu
    Liu, Jia
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2009, 65 : O1034 - U2117
  • [5] (E)-4-Bromo-N′-(2-hydroxy-1-naphthylmethylene)benzohydrazide
    Diao, Yun-Peng
    Zhang, Qi-Hui
    Wang, Da-Cheng
    Deng, Xu-Ming
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2008, 64 : O2070 - U1488
  • [6] Synthesis, X-ray crystal structure, vibrational spectroscopy, DFT calculations, electronic properties and Hirshfeld analysis of (E)-4-Bromo-N′-(2,4-dihydroxy-benzylidene) benzohydrazide
    Arunagiri, C.
    Anitha, A. G.
    Subashini, A.
    Selvakumar, S.
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1163 : 368 - 378
  • [7] Synthesis, crystal structure, Hirshfeld surface, nonlinear optical properties and computational studies of (E)-4-bromo-N'-(3,4-dimethoxybenzylidene) benzohydrazide single crystal for nonlinear optical applications
    Saraswathi, V.
    Agilan, S.
    Muthukumarasamy, N.
    Velauthapillai, Dhayalan
    OPTICAL MATERIALS, 2022, 133
  • [8] Synthesis, crystal structure, Hirshfeld surface, nonlinear optical properties and computational studies of (E)-4-bromo-N'-(3,4-dimethoxybenzylidene)benzohydrazide single crystal for nonlinear optical applications
    Saraswathi, V.
    Agilan, S.
    Muthukumarasamy, N.
    Velauthapillai, Dhayalan
    Optical Materials, 2022, 133
  • [9] (E)-4-Bromo-N′-[(5-methylfuran-2-yl)methylene]benzohydrazide
    Bai, Zheng-Chen
    Jing, Zuo-Liang
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2007, 63 : O3822 - U3136
  • [10] Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N′-[(E)-thiophen-2-ylmethylidene]benzohydrazide
    Albayati, Mustafa R.
    Kansiz, Sevgi
    Dege, Necmi
    Kaya, Savas
    Marzouki, Riadh
    Lgaz, Hassane
    Salghi, Rachid
    Ali, Ismat H.
    Alghamdi, Majed M.
    Chung, Ill-Min
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1205
12345