Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine
Original language description
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.
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
118
Issue of the periodical within the volume
JAN 24 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
1113-1120
UT code for WoS article
000328005400146
EID of the result in the Scopus database
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