A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
127
Issue of the periodical within the volume
JUN 5 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
388-395
UT code for WoS article
000336110500050
EID of the result in the Scopus database
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