Crystal structure, Hirsfeld 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 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.

Source: Acta Crystallographica Section E - February 2, 2024 Category: Chemistry Authors: Montoya-Garcia, M. Cortes-Hernandez, H. D'Vries, R. Valencia-Sanchez, H. Tags: crystal structure nitrophenylmaleimide Hirsfeld surface analysis 1-(2-nitrophenyl)-1H-pyrrole-2,5-dione research communications Source Type: research