Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F14%3A00074523" target="_blank" >RIV/00216224:14310/14:00074523 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2013.10.119" target="_blank" >http://dx.doi.org/10.1016/j.saa.2013.10.119</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.10.119" target="_blank" >10.1016/j.saa.2013.10.119</a>
Alternative languages
Result language
angličtina
Original language name
Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.
Original language description
We report the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi). Single crystals of PyPi suitable for X-ray structural analysis were obtained. The acid-base properties are also reported. PyPi supported on a weak acid cation-exchanger in the single protonated form and this system can be used efficiently as the solid supported analogue of 4-N,N-dimethyl-aminopyridine. The complete vibrational assignments of wavenumbers were made on thebasis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule toward proton, electrophiles and nucleopholes as well. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of PyPi is 17.46 time
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
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/2A-1TP1%2F090" target="_blank" >2A-1TP1/090: New catalysts and reagents for sustainable green syntheses and combinatorial syntheses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
121
Issue of the periodical within the volume
MARCH
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
436-444
UT code for WoS article
000331341100058
EID of the result in the Scopus database
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