Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F13%3A10145617" target="_blank" >RIV/00216208:11160/13:10145617 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1386142513003880" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142513003880</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.04.052" target="_blank" >10.1016/j.saa.2013.04.052</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate
Original language description
The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization have been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H b
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
FR - Pharmacology and apothecary chemistry
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
2013
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
112
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
161-168
UT code for WoS article
000321404300022
EID of the result in the Scopus database
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