Combined experimental and theoretical studies of bis-chalcone: Estimation of non-covalent interactions

A new bischalcone BCH(2E,2' E)-1,1'-(((1,4-phenylenebis(methylene))bis(oxy))bis(2,1-phenylene))bis(3-(4-(benzyloxy)phenyl)prop-2-en-1-one) has been synthesized and characterized by spectroscopic and single crystal X-ray diffraction techniques. The C-H center dot center dot center dot O and C-H center dot center dot center dot jc intermolecular non-covalent interactions play crucial contribution in the formation of supramolecular architecture. A comprehensive Hirshfeld sur-face analysis and 2D fingerprint plots reveal the presence of intermolecular non-covalent interactions and percentage contributions of individual atoms. Hirshfeld energy framework calculations demonstrate dom-inance of dispersion energy. DFT calculations have been carried out energetic evaluation of non-covalent interactions. The charge distribution is rationalized by MEP surfaces. NCI Plot and QTAIM analysis have been computed to quantification of non-covalent interactions in the stabilization of the molecular crystal packing.(c) 2023 Elsevier B.V. All rights reserved.