title: Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices.
abstract: The solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d) basis set. The vibrational frequencies were calculated for the studied molecule by DFT method, and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Finally the calculation results were applied to simulate infrared and Raman spectra of the compound. Obtained these spectra also showed good agreement with observed spectra. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizability and first hyperpolarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials.
authors.affiliation: Department of Physics, Ahi Evran University, 40100 Kırşehir, Turkey. kurt@gazi.edu.tr
authors.forename: M
authors.initials: M
authors.lastname: Kurt
authors.forename: M
authors.initials: M
authors.lastname: Karabacak
authors.forename: S
authors.initials: S
authors.lastname: Okur
authors.forename: S
authors.initials: S
authors.lastname: Sayin
authors.forename: M
authors.initials: M
authors.lastname: Yilmaz
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D016880:Anisotropy; D015374:Biosensing Techniques / Q000295:instrumentation*; D047250:Calixarenes / Q000138:chemical synthesis* / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D047250:Calixarenes