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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Arabian Journal of Chemistry

ISSN

1878-5352

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

S2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

"S2281"-"S2294"

Kód UT WoS článku

000416074500092

EID výsledku v databázi Scopus

2-s2.0-85020807491