title: Synthesis, spectroscopic (FT-IR/NMR) characterization, X-ray structure and DFT studies on (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol.
abstract: The title molecular salt, (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol C9H13N4(+)·NO3(-)·0.5CH4O, was synthesized and characterized by elemental analysis, FT-IR and NMT spectroscopies, and single-crystal X-ray diffraction technique. Quantum chemical calculations were performed to study the molecular and spectroscopic properties of the title compound, and the results were compared with the experimental findings. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies and GIAO (1)H and (13)CNMR chemical shifts show good agreement with experimental values. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H) and temperatures.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey. namiko@omu.edu.tr
authors.forename: Namık
authors.initials: N
authors.lastname: Ozdemir
authors.forename: Ersin
authors.initials: E
authors.lastname: Inkaya
authors.forename: Emin
authors.initials: E
authors.lastname: Sarıpınar
authors.forename: Lale
authors.initials: L
authors.lastname: Akyüz
authors.forename: Ilhan Özer
authors.initials: IÖ
authors.lastname: Ilhan
authors.forename: Semiha
authors.initials: S
authors.lastname: Aydın
authors.forename: Muharrem
authors.initials: M
authors.lastname: Dinçer
authors.forename: Orhan
authors.initials: O
authors.lastname: Büyükgüngör
mesh_terms: D018360:Crystallography, X-Ray; D006146:Guanidines / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D006146:Guanidines; C004479:pimagedine
keywords: Aminoguanidine; Crystal structure; DFT calculations; IR and NMR spectroscopy; Molecular electrostatic potential (MEP); Non-linear optical properties