Study of spectroscopic, reactivity and NLO properties of synthesized dipyrromethane containing cyanovinylhydrazide using experimental and theoretical approaches

The molecular structure and detailed spectroscopic analysis of a newly synthesized dipyrromethane molecule (3) have been carried out using both experimental and theoretical spectroscopic techniques. Natural bond orbitals (NBOs) analysis is carried out to investigate the intramolecular hydrogen-bonding, conjugative and hyperconjugative interactions and their second order stabilization energy (E(2)). The local reactivity descriptors as Fukui functions analyses are performed to investigate the reactive sites within molecule. The first hyperpolarizability (β0) of (3) has been computed to evaluate the non-linear optical (NLO) response of the investigated molecule.