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
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DOI - Digital Object Identifier
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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
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Czech description
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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
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Result continuities
Project
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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
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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
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