2026-04-27T11:54:15Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/2177 2022-04-02T04:44:19Z eurjchem:ART driver

Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline Krishnan, Soundararajan Kaliyaperumal, Thanigaimani Marimuthu, Ramalingam Velusamy, Sethuraman Sulfonamide drugs Electronic spectrum Density function theory Computational chemistry Hirshfeld surface analysis Single crystal X-ray diffraction The crystal structure investigation of the title compound 4-((pyrrolidin-1-ylsulfonyl) methyl)aniline (PSMA) C11H16N2O2S shows that the molecule is essentially coplanar with a dihedral angle of 26.70(14)°between the pyrrolidine and the benzene rings. A pair of strong N-H···O hydrogen bonds produces continuous two-dimensional sheets with R22(18) ring motifs. The crystal structure also features a weak C-H···π interaction resulting in a three-dimensional network. Density functional theory (DFT) calculations reveal that the experimental and calculated geometric parameters of the molecule are nearly the same. Hirshfeld surface analysis has been carried out to study the various intermolecular interactions responsible for the crystal packing. Theoretical calculations indicate an excellent correlation between the experimental and the simulated UV spectra. Atlanta Publishing House LLC 2021-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2177 10.5155/eurjchem.12.4.419-431.2177 European Journal of Chemistry; Vol. 12 No. 4 (2021): December 2021; 419-431 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2177/pdf_2177 https://www.eurjchem.com/index.php/eurjchem/article/view/2177/2704 Copyright (c) 2021 Authors