A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887219" target="_blank" >RIV/60076658:12310/14:43887219 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S1386142514002728" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142514002728</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2014.02.085" target="_blank" >10.1016/j.saa.2014.02.085</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra

Popis výsledku v původním jazyce

Infrared and Raman spectra of 1-acetylpiperazine (1-ap) have been recorded in the region of 400040 cm(-1). The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ap (C6H12N2O) have been examined by density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-31++G(d,p) basis set. Reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Computations are carried out in both gas phase and solution using benzene and methanol. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. The normal chair conformation with equatorial substituents is not preferred due to the steric interaction.

Název v anglickém jazyce

A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra

Popis výsledku anglicky

Infrared and Raman spectra of 1-acetylpiperazine (1-ap) have been recorded in the region of 400040 cm(-1). The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ap (C6H12N2O) have been examined by density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-31++G(d,p) basis set. Reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Computations are carried out in both gas phase and solution using benzene and methanol. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. 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

127

Číslo periodika v rámci svazku

JUN 5 2014

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

388-395

Kód UT WoS článku

000336110500050

EID výsledku v databázi Scopus

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