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Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide
The title Schiff base compound, C(14)H(9)BrCl(2)N(2)O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming chains along [001] which enclose...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399702/ https://www.ncbi.nlm.nih.gov/pubmed/30867941 http://dx.doi.org/10.1107/S2056989019001816 |
| _version_ | 1783399801104105472 |
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| author | Sivajeyanthi, Palaniyappan Jeevaraj, Muthaiah Edison, Bellarmin Balasubramani, Kasthuri |
| author_facet | Sivajeyanthi, Palaniyappan Jeevaraj, Muthaiah Edison, Bellarmin Balasubramani, Kasthuri |
| author_sort | Sivajeyanthi, Palaniyappan |
| collection | PubMed |
| description | The title Schiff base compound, C(14)H(9)BrCl(2)N(2)O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming chains along [001] which enclose R (1) (2)(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. |
| format | Online Article Text |
| id | pubmed-6399702 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-63997022019-03-13 Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide Sivajeyanthi, Palaniyappan Jeevaraj, Muthaiah Edison, Bellarmin Balasubramani, Kasthuri Acta Crystallogr E Crystallogr Commun Research Communications The title Schiff base compound, C(14)H(9)BrCl(2)N(2)O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming chains along [001] which enclose R (1) (2)(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. International Union of Crystallography 2019-02-05 /pmc/articles/PMC6399702/ /pubmed/30867941 http://dx.doi.org/10.1107/S2056989019001816 Text en © Sivajeyanthi et al. 2019 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
| spellingShingle | Research Communications Sivajeyanthi, Palaniyappan Jeevaraj, Muthaiah Edison, Bellarmin Balasubramani, Kasthuri Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title_full | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title_fullStr | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title_full_unstemmed | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title_short | Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide |
| title_sort | crystal structure, hirshfeld surface analysis and frontier molecular orbital analysis of (e)-4-bromo-n′-(2,3-dichlorobenzylidene)benzohydrazide |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399702/ https://www.ncbi.nlm.nih.gov/pubmed/30867941 http://dx.doi.org/10.1107/S2056989019001816 |
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