title: Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods.
abstract: The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylvinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed.
authors.affiliation: Dept. of Physics, M.I.E.T. Engineering College, Trichy, Tamil Nadu 620007, India. Electronic address: nrbmiet@gmail.com.
authors.forename: N Ramesh
authors.initials: NR
authors.lastname: Babu
authors.affiliation: Dept. of Physics, M.A.R College of Engineering & Technology, Trichy, Tamil Nadu 621316, India.
authors.forename: S
authors.initials: S
authors.lastname: Subashchandrabose
authors.affiliation: PG and Research Dept. of Chemistry, Jamal Mohamad College (Autonomous), Tiruchirapalli, Tamil Nadu 620020, India.
authors.forename: M Syed
authors.initials: MS
authors.lastname: Ali Padusha
authors.affiliation: Dept. of Physics, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India. Electronic address: saleem_h2001@yahoo.com.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.affiliation: Dept. of Physics, Ahi Evran University, Kirsehir 40040, Turkey.
authors.forename: Y
authors.initials: Y
authors.lastname: Erdoğdu
mesh_terms: D005662:Furaldehyde / Q000031:analogs & derivatives*; D006835:Hydrazones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity
chemical_list: D006835:Hydrazones; D005662:Furaldehyde
keywords: FT-IR; FT-Raman; Furan; Hydrazone; NBO; TED