Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
Vibrational spectroscopic investigations and computational study of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
FR - Farmakologie a lékárnická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
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Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Svazek periodika
113
Číslo periodika v rámci svazku
September
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
12
Strana od-do
203-214
Kód UT WoS článku
000322294000027
EID výsledku v databázi Scopus
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