Supramolecular, electronic and computational investigation of 3-benzoyl-7-methoxychromen-2-one: an extended experimental and theoretical study

Abstract

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.