title: Experimental and theoretical vibrational study of methylene bis(thiocyanate), CH2(SCN)2. A comparison with thiocyanogen, (SCN)2.
abstract: The infrared and Raman spectra of methylene bis(thiocyanate), CH2(SCN)2, were obtained. The observed bands were assigned to the different normal modes of vibration using the results of a DFT calculation of the molecular vibrational properties. These results and the experimental data were used to define a Scaled Quantum Mechanics force field for the molecule. A similar treatment was applied to the thiocyanogen molecule, (SCN)2, for which the experimental frequencies were already reported in the literature. The sets of internal force constants for both molecules show very similar values.
authors.affiliation: Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 S.M. de Tucumán, Argentina.
authors.forename: L E
authors.initials: LE
authors.lastname: Fernández
authors.forename: A A
authors.initials: AA
authors.lastname: Gómez
authors.forename: R M
authors.initials: RM
authors.lastname: Tótaro
authors.forename: A C
authors.initials: AC
authors.lastname: Coronel
authors.forename: E L
authors.initials: EL
authors.lastname: Varetti
mesh_terms: D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013861:Thiocyanates / Q000737:chemistry*
chemical_list: D013861:Thiocyanates; C028912:methylene bis(thiocyanate); C031760:thiocyanate