2026-10-11T23:47:52Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33963465 2026-09-22T09:24:42Z category_1 category_12 category_14 category_135 portal_87 item_type_3 month_year_09_2026

Supramolecular, electronic and computational investigation of 3-benzoyl-7-methoxychromen-2-one: an extended experimental and theoretical study S. Radha (1698526) Jenefa Tharaniselvam (25088973) S. Kamalesu (25088976) P. Pon Matheswari (12358483) S. Gomathi (25088979) Karuppiah Nagaraj (24973301) Biophysics Cell Biology Molecular Biology Computational Biology Coumarin derivative DFT calculations supramolecular interactions crystal engineering <p>Experimental and theoretical investigations on the structural, supramolecular, and electronic characteristics of 3-benzoyl-7-methoxy-2H-chromen-2-one (BMC) were conducted. Single-crystal X-ray diffraction analyses demonstrated a nearly planar coumarin structure accompanied by a twisted benzoyl moiety. Feeble C–H···O, C–H···π, and carbonyl interactions stabilize the crystalline arrangement. π interactions facilitate the formation of one-dimensional supramolecular chains. The Hirshfeld surface and energy framework analyses indicated that H···H, H···C/C···H, and H···O/O···H interactions are the primary contributors to the crystal structure, whereas dispersion interactions play a significant role in stabilization. DFT simulations aligned with the experimental shape, demonstrating modest chemical stability and potential biological significance.</p> 2026-09-22T09:24:42Z Dataset Dataset 10.6084/m9.figshare.33963465.v1 https://figshare.com/articles/dataset/Supramolecular_electronic_and_computational_investigation_of_3-benzoyl-7-methoxychromen-2-one_an_extended_experimental_and_theoretical_study/33963465 CC BY 4.0