Počet záznamů: 1  

Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile

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    0436207 - ÚACH 2015 RIV IN eng J - Článek v odborném periodiku
    Kumar, V. - Panikar, Y. - Palafox, M. A. - Vats, J.K. - Kostova, I. - Lang, Kamil - Rastori, V. K.
    Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile.
    Indian Journal of Pure & Applied Physics. Roč. 48, č. 2 (2010), s. 85-94. ISSN 0019-5596. E-ISSN 0975-1041
    Výzkumný záměr: CEZ:AV0Z40320502
    Klíčová slova: Ab-initio calculations * FT-IR * FT-Raman spectra
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 0.511, rok: 2010

    FT-IR spectrum of 2-chloro-6-methyl benzonitrile in the region 400-4000 cm(-1) has been recorded in KBr pellet technique with a Bruker IFS-66 Fourier transform spectrometer. FT-Raman spectrum in powder form has been recorded in the region 50-4000 cm(-1) on a Bruker IFS 66 optical bench with an FRA 106 Raman module attachment interfaced to a microcomputer. Geometry and vibrational wavenumbers were calculated using ab-initio calculations with HF method. The results were compared with experimental values. The observed FT-IR and FT-Raman vibrational frequencies were analyzed and assigned to different normal modes of the molecule. Most,of the modes have wavenumbers in the expected range and the error obtained was, in general, very low. Using PEDs, the contributions were determined for different modes to each wavenumber. From the PED, it is apparent that the frequency corresponding to C equivalent to N stretching contains 88% contribution from the C equivalent to N stretching force constant-and it mixes with C-CN stretching mode to the extent of 12%.
    Trvalý link: http://hdl.handle.net/11104/0239985

     
     
Počet záznamů: 1  

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