Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F13%3A10145628" target="_blank" >RIV/00216208:11160/13:10145628 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1386142513004502" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142513004502</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.04.101" target="_blank" >10.1016/j.saa.2013.04.101</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
Original language description
Pyrazine and its derivatives form an important class of compounds present in several natural flavors and complex organic molecules. Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman activities of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide in the ground state were carried out by using density functional methods. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. Nonlinearoptical behavior of the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyper-conjugativeinteraction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The stability of the molecule arising from hyper-conjugative interaction
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
113
Issue of the periodical within the volume
September
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
203-214
UT code for WoS article
000322294000027
EID of the result in the Scopus database
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