Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F13%3A10145617" target="_blank" >RIV/00216208:11160/13:10145617 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S1386142513003880" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142513003880</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2013.04.052" target="_blank" >10.1016/j.saa.2013.04.052</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate

Popis výsledku v původním jazyce

The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the 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 conjugative interaction and charge delocalization have been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H b

Název v anglickém jazyce

Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate

Popis výsledku anglicky

The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the 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 conjugative interaction and charge delocalization have been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H b

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

FR - Farmakologie a lékárnická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

—

Svazek periodika

112

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

161-168

Kód UT WoS článku

000321404300022

EID výsledku v databázi Scopus

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