title: Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.
abstract: In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations.
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey. Electronic address: yusufsert1984@gmail.com.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Sert
authors.affiliation: Faculty of Chemistry, Maria Curie-Sklodowska University, pl. M. Curie-Sklodowskiej 3, 20-031 Lublin, Poland.
authors.forename: Barbara
authors.initials: B
authors.lastname: Miroslaw
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors.forename: Çağrı
authors.initials: Ç
authors.lastname: Çırak
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey.
authors.forename: Hatice
authors.initials: H
authors.lastname: Doğan
authors.affiliation: Department of Medical Chemistry, Medical University of Warsaw, 02-007 Warszawa, Poland.
authors.forename: Daniel
authors.initials: D
authors.lastname: Szulczyk
authors.affiliation: Department of Pharmacogenomics, Medical University of Warsaw, 02-097 Warszawa, Poland.
authors.forename: Marta
authors.initials: M
authors.lastname: Struga
mesh_terms: D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D013882:Thiosemicarbazones / Q000737:chemistry*
chemical_list: D006845:Hydrocarbons, Fluorinated; D013882:Thiosemicarbazones
keywords: FT-IR spectra; Laser-Raman spectra; Thiosemicarbazone; Vibrational study