Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline
نویسندگان
چکیده
The crystal structure investigation of the title compound 4-((pyrrolidin-1-ylsulfonyl) methyl)aniline (PSMA) C11H16N2O2S shows that molecule is essentially coplanar with a dihedral angle 26.70(14)°between pyrrolidine and benzene rings. A pair strong N-H···O hydrogen bonds produces continuous two-dimensional sheets R22(18) ring motifs. also features weak C-H···π interaction resulting in three-dimensional network. Density functional theory (DFT) calculations reveal experimental calculated geometric parameters are nearly same. Hirshfeld surface analysis has been carried out to study various intermolecular interactions responsible for packing. Theoretical indicate an excellent correlation between simulated UV spectra.
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ژورنال
عنوان ژورنال: European Journal of Chemistry
سال: 2021
ISSN: ['2153-2249', '2153-2257']
DOI: https://doi.org/10.5155/eurjchem.12.4.419-431.2177