Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F15%3A10312038" target="_blank" >RIV/00216208:11160/15:10312038 - isvavai.cz</a>

Result on the web

<a href="http://www.sciencedirect.com/science/article/pii/S1386142514012955" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142514012955</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2014.08.104" target="_blank" >10.1016/j.saa.2014.08.104</a>

Result language

angličtina

Original language name

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 5-tert-Butyl-6-chloro-N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

Original language description

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-tert-Butyl-6-chloro-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 is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugativeinteraction and charge delocalization has been analyzed using NBO analysis. From the NBO analysis it is evident that the increased electron density at the nitrogen, carbon atoms leads to the elongation of respective bond length and a lowering of the corresponding stretching wave number. 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 sr-electron delocaliz

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

FR - Pharmacology and apothecary chemistry

OECD FORD branch

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Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

—

Volume of the periodical

137

Issue of the periodical within the volume

February

Country of publishing house

AE - UNITED ARAB EMIRATES

Number of pages

14

Pages from-to

193-206

UT code for WoS article

000347269900028

EID of the result in the Scopus database

2-s2.0-84907157700