Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide

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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Bibliographic Details
Main Authors: Maribel Montoya-Garcia, Héctor Cortes-Hernandez, Richard D'Vries, Hoover Valencia-Sanchez
Format: Article
Language:English
Published: International Union of Crystallography 2024-03-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
nitrophenylmaleimide
hirsfeld surface analysis
1-(2-nitrophenyl)-1h-pyrrole-2,5-dione
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989024000926
Description
Summary: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.
ISSN:2056-9890

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