Vibrational Spectral Analysis and First Order Hyperpolarizability Calculations On (e)-n′-(furan-2-yl Methylene) Nicotinohydrazide - Vibrational Spectral Analysis and First Order Hyperpolarizability Calculations On (e)-n′-(furan-2-yl Methylene) Nicotinohydrazide - Open Access Pub

Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2- ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structure was characterized by FT-IR, FT-Raman and UV-visible spectrum. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of F2CNH were performed on the basis of TED analysis using SQM method. Natural boding orbital (NBO) assessment has been carried out to clarify the charge transfer or conjugative interaction and delocalization of electron density within the molecule. Electronic transitions were studied employing UV-visible spectrum and the observed values were compared with theoretical values. The first order hyperpolarizability and related properties of F2NH were calculated. Besides FMO’s MEP, mulliken atomic charge and various thermodynamic paramefress such as Zero-point energy, rotational constant and enthalpy were also calculated and analyzed. DOI 10.14302/issn.2377-2549.jndc-16-949 Furan ring as an important group of heteroaromatic compounds that have been found in many natural products and substances that have useful in industrial applications 1. It is often used as synthetic intermediates in the preparation of acyclic, carbocyclic, and heterocyclic compounds 2 and its derivatives as well as some other heterocyclic compounds are of great interest due to their application of molecules to characterise the active sites in zeolites 3, 4. Furan is a heterocyclic organic compound consisting of a five member ring with one oxygen and four carbon atoms. Furan is a colorless, flammable, highly volatile liquid with a boiling point close to room temperature. Furan is found in heat-treated commercial foods and it is produced through thermal degradation of natural food constituents 5, 6. Notably, it can be found in roasted coffee, instant coffee, and processed baby foods 7, 8. Exposure to furan at doses about 2000 times the projected level of human exposure from foods increases the risk of hepatocellular tumors in rats and mice and bile duct tumors in rats 9 and thus furan is therefore listed as a possible human carcinogen 9. The hydrazone derivatives in the organic molecule bring several physical and chemical properties. The hydrazones are bearing the >C=N-N< which leads the molecule towards nucleophilic and electrophilic nature. The ability of hydrazones to react with both electrophilic and nucleophilic reagents widens their application in organic chemistry and designing the new drugs 10, 11, 12.