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Coumarin derivatives are one of the very important compounds of high biological interest. A novel coumarin derivative (E)-8-(1-((4-aminobenzyl)imino)ethyl)-7-hydroxy-4-methyl-coumarin was synthesized using substituted acetyl coumarin and 4-aminobenzylamine. Following the detailed spectroscopic characterization, the structure of the compound was confirmed using XRD studies. The novel coumarin derivative crystallizes in monoclinic crystal system in P21/c space group and displays diverse intermolecular interactions. One-dimensional array along b-axis and R_2^2 (18) supramolecular architectures are”0 formed mediated by N24—H24…O1 and C17—H17…O10 hydrogen bonds respectively. Hirshfeld surface analysis quantified that H…H, C…H and O…H contacts are the major contributors to the crystal structure with a contribution of 42.9%, 32.7% and 20.1% of total interactions respectively. Further, structural optimization was carried out using quantum chemical DFT calculations that displayed high correlation with XRD structure. The electronic absorption spectrum from TDDFT calculations is matching well with the results of UV-visible spectrum.

oriental journal of chemistry/oriental journal of chemistry

Synthesis, characterization, structural exploration and quantum chemical calculations of (E)-8-(1-((4-aminobenzyl)imino)ethyl)-7-hydroxy-4-methyl-coumarin