Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl) phenyl] pyrazine-2-carboxamide by density functional methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F17%3A10364690" target="_blank" >RIV/00216208:11160/17:10364690 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1878535213002657" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1878535213002657</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.arabjc.2013.08.004" target="_blank" >10.1016/j.arabjc.2013.08.004</a>

Result language
angličtina
Original language name
Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl) phenyl] pyrazine-2-carboxamide by density functional methods
Original language description
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. From the NBO analysis it is evident that the increased electron density at the nitrogen and carbon atoms leads to the elongation of their respective bond lengths and a lowering of their corresponding stretching wavenumbers. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is high and the calculated data suggest an extended pi-electron delocalization over the pyrazine ring and carboxamide moiety which is responsible for the nonlinearity of the molecule.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
30104 - Pharmacology and pharmacy

Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)