Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885492" target="_blank" >RIV/60076658:12310/13:43885492 - isvavai.cz</a>
Result on the web
<a href="http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481" target="_blank" >http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.04.100" target="_blank" >10.1016/j.saa.2013.04.100</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
Original language description
Infrared and Raman spectra of 1-pyrrolidino-1-cyclohexene (1 pych) have experimentally been reported in the region of 4000-100 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1 pych (C10H17N) have theoretically been examined by means of the Becke-3-Lee-Yang-Parr (B3-LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made thebasis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1 pych have been predicted. Angular distribution of the probability density of populations of itsconformational isomers is determined by analysis of the potential energy surface (PES). Comparison between the experimental and theoretical results indicates that B3-LYP method is provides satisfactory results for the prediction vibration
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
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2013
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
113
Issue of the periodical within the volume
SEP 2013
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
1-9
UT code for WoS article
000322294000001
EID of the result in the Scopus database
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