title: Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate.
abstract: We have synthesized ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate (2) by the reaction of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonyl chloride (1), ammonium thiocyanate and ethyl 3-aminobut-2-enoate and then characterized by elemental analyses, IR, Raman, (1)H NMR, (13)C NMR and X-ray diffraction methods. The experimental and theoretical vibrational spectra of 2 were investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles) were calculated using Ab Initio Hartree Fock (HF), Density Functional Theory (B3LYP) methods with 6-311++G(d,p) basis set by Gaussian 09W program. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were calculated.
authors.affiliation: Department of Chemistry, Faculty of Art & Sciences, Bozok University, Yozgat, Turkey. Electronic address: i_koca@yahoo.com.
authors.forename: İrfan
authors.initials: İ
authors.lastname: Koca
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Sert
authors.forename: Mehmet
authors.initials: M
authors.lastname: Gümüş
authors.forename: İbrahim
authors.initials: İ
authors.lastname: Kani
authors.forename: Çağrı
authors.initials: Ç
authors.lastname: Çırak
mesh_terms: D000577:Amides / Q000737:chemistry*; D001713:Biphenyl Compounds / Q000737:chemistry; D000440:Butanols / Q000737:chemistry; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D011720:Pyrazoles / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: D000577:Amides; D001713:Biphenyl Compounds; D000440:Butanols; D011720:Pyrazoles; C010574:biphenyl
keywords: DFT; HF; Pyrazole; Pyrazole-3-carboxamide; Vibrational study