Spectral Analysis, Chemical Reactivity and First Hyperpolarizability Evaluation of a Novel 1,9–bis(2–Cyano–2–Ethoxycarbonylvinyl)–5–(2–Furyl)–Dipyrromethane: Experimental and Theoretical Approaches

In present work, detailed characterization of a newly synthesized compound 1,9–bis(2–cyano–2–ethoxycarbonylvinyl)–5–(2–furyl)–dipyrromethane (<b>3</b>) was performed using spectroscopic measurements and quantum chemical calculations. The nature of the chemical reaction was determined on the basis of calculated thermodynamic parameters. Quantum theory of atoms in molecules has been used to investigate the strength and nature of H–bonding. Electronic descriptors analysis indicates the suitability for the syntheses of heterocycles containing dipyrromethanes and dipyrrin ligands. The computed first hyperpolarizability was found to be 20.88 × 10⁻³⁰ esu indicating synthesized molecule to be suitable for nonlinear optical response.