Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887217" target="_blank" >RIV/60076658:12310/14:43887217 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S1386142513011025" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142513011025</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2013.09.095" target="_blank" >10.1016/j.saa.2013.09.095</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine

Popis výsledku v původním jazyce

Infrared and Raman spectra of 1-formylpiperazine (1-fp) have been recorded in the region of 4000-50 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-fp (C5H10N2O)have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are carried out with the possible six conformational isomers of 1-fp, both in gas phase and in solution using benzene and methanol. The experimental and theoretical results indicate that B3LYP method provides satisfactory evidence for the prediction vibrational wavenumbers, and the normal chair conformation with equatorial substituents is not preferred due to the steric interaction.

Název v anglickém jazyce

Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine

Popis výsledku anglicky

Infrared and Raman spectra of 1-formylpiperazine (1-fp) have been recorded in the region of 4000-50 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-fp (C5H10N2O)have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are carried out with the possible six conformational isomers of 1-fp, both in gas phase and in solution using benzene and methanol. The experimental and theoretical results indicate that B3LYP method provides satisfactory evidence for the prediction vibrational wavenumbers, and the normal chair conformation with equatorial substituents is not preferred due to the steric interaction.

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

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

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Svazek periodika

118

Číslo periodika v rámci svazku

JAN 24 2014

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

1113-1120

Kód UT WoS článku

000328005400146

EID výsledku v databázi Scopus

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