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Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitro-phen-yl)male-imide.

ABSTRACT: The title compound [systematic name: 1-(2-nitro-phen-yl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two mol-ecules 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 inter-actions, 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 mol-ecule with a view to its potential applications and photochemical and copolymer properties.

SUBMITTER: Montoya-Garcia M 

PROVIDER: S-EPMC10915672 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and DFT study of <i>N</i>-(2-nitro-phen-yl)male-imide.

Montoya-Garcia Maribel M   Cortes-Hernandez Héctor H   D'Vries Richard R   Valencia-Sanchez Hoover H  

Acta crystallographica. Section E, Crystallographic communications 20240202 Pt 3

The title compound [systematic name: 1-(2-nitro-phen-yl)pyrrole-2,5-dione], C<sub>10</sub>H<sub>6</sub>N<sub>2</sub>O<sub>4</sub>, crystallizes in the monoclinic system (space group <i>P</i>2<sub>1</sub>/<i>n</i>) with two mol-ecules 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 inter-actions, which contribute 54.7%, 15.2% and 15.6%, respectively.  ...[more]

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