Synthesis, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of ethyl 2-cyano-3-{5-(4-methylbenzenesulfonyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate: Experimental and quantum chemical approaches

Abstract

A detailed spectroscopic, molecular structure, photoluminescence, multiple interaction, chemical reactivity and first hyperpolarizability analysis of a newly synthesized ethyl 2-cyano-3-{5-[(4-methylbenzenesulfonyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate (ECMHPA) has been carried out. TD-DFT is used to find various electronic excitations and their nature within molecule. The emission spectra show photoluminescence behavior of title molecule in yellow region. The red shift in both the proton donor (pyrrole NH) and proton acceptor (SO) group designates the presence of intermolecular hydrogen bonding N1H2⋯O49 and N46H47⋯O4. The binding energy of dimer formation has been calculated to be 12.12kcal/mol after basis set superposition error (BSSE) correction. The global electrophilicity index (ω=5.44eV) shows that ECMHPA is a strong electrophile. First hyperpolarizability (β0) of ECMHPA has been computed to evaluate non-linear optical (NLO) response of the investigated molecule.