DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885550" target="_blank" >RIV/60076658:12310/13:43885550 - isvavai.cz</a>
Result on the web
<a href="http://ac.els-cdn.com/S1386142512009201/1-s2.0-S1386142512009201-main.pdf?_tid=d7f745ae-81b7-11e3-b4a8-00000aab0f6c&acdnat=1390211415_d828373eb2fd1c1099193024761c664a" target="_blank" >http://ac.els-cdn.com/S1386142512009201/1-s2.0-S1386142512009201-main.pdf?_tid=d7f745ae-81b7-11e3-b4a8-00000aab0f6c&acdnat=1390211415_d828373eb2fd1c1099193024761c664a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2012.09.049" target="_blank" >10.1016/j.saa.2012.09.049</a>
Alternative languages
Result language
angličtina
Original language name
DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene
Original language description
FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C9H15N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be t
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
—
Result continuities
Project
—
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
—
Volume of the periodical
101
Issue of the periodical within the volume
JAN 15 2013
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
22-30
UT code for WoS article
000312690800004
EID of the result in the Scopus database
—