Cambridge Structure Database Analysis of Molecular Interaction Energies in Brominesubstituted Coumarin Structures

Abstract

Although the non-covalent interactions such as hydrogen bonds and Van der Waals bonds are considered as weak but have a significant impact on the characteristics of the molecule in solution and the crystalline phase. The nature and strength of such intermolecular interactions result in various physicochemical and biological properties in crystal structures. In the present study, a quantitative analysis of intermolecular interaction in the crystal packing of some bromine substituted coumarin derivatives has been undertaken for lattice energy and intermolecular interaction energies analyses using a computational approach. The analysis shows that the energy contribution of halogen bonds such as C-Br…O and C-Br…π is quite significant in the crystal structures of bromine substituted coumarins. Besides, the C-H…O, C-H…Br and π…π interactions are also found to have a profound effect on the molecular packing of these structures. Molecular interactions with reference to the packing mechanism in each molecule are studied in detail. It is expected that empirical analysis of molecular energy interactions will help in understanding the role of various structural motifs in crystal packing