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（）-4-溴-'-（2,3-二氯亚苄基）苯甲酰肼的晶体结构、 Hirshfeld表面分析和前沿分子轨道分析

Crystal structure, Hirshfeld surface analysis and frontier mol-ecular orbital analysis of ()-4-bromo-'-(2,3-di-chloro-benzyl-idene)benzohydrazide.

作者信息

Sivajeyanthi Palaniyappan, Jeevaraj Muthaiah, Edison Bellarmin, Balasubramani Kasthuri

机构信息

Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur- 639 005, Tamil Nadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Feb 5;75(Pt 3):324-327. doi: 10.1107/S2056989019001816. eCollection 2019 Mar 1.

DOI:10.1107/S2056989019001816
PMID:30867941
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6399702/
Abstract

The title Schiff base compound, CHBrClNO, displays a or configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [001] which enclose (6) loops. The inter-molecular inter-actions 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.

摘要

席夫碱化合物CHBrClNO在C=N键方面呈现出Z或E构型，苯环之间形成的二面角为15.7 (2)°。在晶体中，分子通过N-H⋯O和C-H⋯O氢键相连，沿[001]方向形成链，这些链围成R 6 6 (6)环。通过 Hirshfeld表面分析和二维指纹图谱研究了分子间相互作用。采用DFT-B3LYP/6-311 G++(d,p)方法确定最高占据分子轨道-最低未占据分子轨道能级。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/2d3820807422/e-75-00324-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/e36f463498fc/e-75-00324-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/4615a6f01dc2/e-75-00324-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/252625961d55/e-75-00324-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/f08614f771dd/e-75-00324-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/2d3820807422/e-75-00324-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/e36f463498fc/e-75-00324-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/4615a6f01dc2/e-75-00324-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/252625961d55/e-75-00324-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/f08614f771dd/e-75-00324-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/764b/6399702/2d3820807422/e-75-00324-fig5.jpg

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