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

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F10%3A00436207" target="_blank" >RIV/61388980:_____/10:00436207 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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-

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2010

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Indian Journal of Pure & Applied Physics

  • ISSN

    0019-5596

  • e-ISSN

  • Volume of the periodical

    48

  • Issue of the periodical within the volume

    2

  • Country of publishing house

    IN - INDIA

  • Number of pages

    10

  • Pages from-to

    85-94

  • UT code for WoS article

    000274951100002

  • EID of the result in the Scopus database