Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887218" target="_blank" >RIV/60076658:12310/14:43887218 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1386142514002200" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142514002200</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2014.02.033" target="_blank" >10.1016/j.saa.2014.02.033</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene
Original language description
The structure of 2-acetyl-5-chlorothiophene (ACT) has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of ACT (C6H5ClOS) have been examined by the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments have been investigated by the potential energy distribution analysis. ACT crystallizes in monoclinic space group C2/c with the O,S-cis isomer. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.
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
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
127
Issue of the periodical within the volume
JUN 5 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
67-73
UT code for WoS article
000336110500010
EID of the result in the Scopus database
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