Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide
The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C—H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributi...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2024-03-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989024000926 |
| _version_ | 1797272211079299072 |
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| author | Maribel Montoya-Garcia Héctor Cortes-Hernandez Richard D'Vries Hoover Valencia-Sanchez |
| author_facet | Maribel Montoya-Garcia Héctor Cortes-Hernandez Richard D'Vries Hoover Valencia-Sanchez |
| author_sort | Maribel Montoya-Garcia |
| collection | DOAJ |
| description | The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C—H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6–311+G(d,p), wB97XD/Def2TZVPP and LC-wpbe/6–311(2 d,2p)] in order to determine the stability, structural and electronic properties of the title molecule with a view to its potential applications and photochemical and copolymer properties. |
| first_indexed | 2024-03-07T14:25:07Z |
| format | Article |
| id | doaj.art-4d5db1d0e3c5402191dfaf5d8ce5c91f |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-03-07T14:25:07Z |
| publishDate | 2024-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-4d5db1d0e3c5402191dfaf5d8ce5c91f2024-03-06T08:47:39ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902024-03-0180325626110.1107/S2056989024000926vu2003Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimideMaribel Montoya-Garcia0Héctor Cortes-Hernandez1Richard D'Vries2Hoover Valencia-Sanchez3Grupo de Investigación en Fotocatálisis y Estado Sólido GIFES, Escuela de Química, Universidad Tecnológica de Pereira, Carrera 27 10-02, Pereira, ColombiaGrupo de Investigación en Fotocatálisis y Estado Sólido GIFES, Escuela de Química, Universidad Tecnológica de Pereira, Carrera 27 10-02, Pereira, ColombiaFacultad de Ciencias Naturales, Exactas y de la Educación, Departamento de Química, Universidad del Cauca, Calle 5 4-70, Popayán, ColombiaGrupo de Investigación en Fotocatálisis y Estado Sólido GIFES, Escuela de Química, Universidad Tecnológica de Pereira, Carrera 27 10-02, Pereira, ColombiaThe title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C—H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6–311+G(d,p), wB97XD/Def2TZVPP and LC-wpbe/6–311(2 d,2p)] in order to determine the stability, structural and electronic properties of the title molecule with a view to its potential applications and photochemical and copolymer properties.http://scripts.iucr.org/cgi-bin/paper?S2056989024000926crystal structurenitrophenylmaleimidehirsfeld surface analysis1-(2-nitrophenyl)-1h-pyrrole-2,5-dione |
| spellingShingle | Maribel Montoya-Garcia Héctor Cortes-Hernandez Richard D'Vries Hoover Valencia-Sanchez Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide Acta Crystallographica Section E: Crystallographic Communications crystal structure nitrophenylmaleimide hirsfeld surface analysis 1-(2-nitrophenyl)-1h-pyrrole-2,5-dione |
| title | Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide |
| title_full | Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide |
| title_fullStr | Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide |
| title_full_unstemmed | Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide |
| title_short | Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide |
| title_sort | crystal structure hirshfeld surface analysis and dft study of n 2 nitrophenyl maleimide |
| topic | crystal structure nitrophenylmaleimide hirsfeld surface analysis 1-(2-nitrophenyl)-1h-pyrrole-2,5-dione |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989024000926 |
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