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Statements

Subject Item
n2:RIV%2F60076658%3A12310%2F13%3A43885492%21RIV14-MSM-12310___
rdf:type
skos:Concept n4:Vysledek
rdfs:seeAlso
http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481
dcterms: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 the basis 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 its conformational 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 vibrational wavenumbers and structural parameters and the mixture of envelope and twist conformers is supposed to be the most stable form of 1 pych. 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 the basis 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 its conformational 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 vibrational wavenumbers and structural parameters and the mixture of envelope and twist conformers is supposed to be the most stable form of 1 pych.
dcterms:title
Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
skos:prefLabel
Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
skos:notation
RIV/60076658:12310/13:43885492!RIV14-MSM-12310___
n4:predkladatel
n5:orjk%3A12310
n6:aktivita
n15:V
n6:aktivity
V
n6:cisloPeriodika
SEP 2013
n6:dodaniDat
n8:2014
n6:domaciTvurceVysledku
Kesan, Gürkan
n6:druhVysledku
n14:J
n6:duvernostUdaju
n17:S
n6:entitaPredkladatele
n7:predkladatel
n6:idSjednocenehoVysledku
114009
n6:idVysledku
RIV/60076658:12310/13:43885492
n6:jazykVysledku
n10:eng
n6:klicovaSlova
PES; PED; DFT; Vibrational spectra; 1-Pyrrolidino-1-cyclohexene
n6:klicoveSlovo
n13:Vibrational%20spectra n13:DFT n13:1-Pyrrolidino-1-cyclohexene n13:PES n13:PED
n6:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n6:kontrolniKodProRIV
[EEE13FCF37C7]
n6:nazevZdroje
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
n6:obor
n16:CF
n6:pocetDomacichTvurcuVysledku
1
n6:pocetTvurcuVysledku
5
n6:rokUplatneniVysledku
n8:2013
n6:svazekPeriodika
113
n6:tvurceVysledku
Parlak, Cemal Kaya, Mehmet Fatih Tursun, Mahir Alver, Ozgur Kesan, Gürkan
n6:wos
000322294000001
s:issn
1386-1425
s:numberOfPages
9
n18:doi
10.1016/j.saa.2013.04.100
n19:organizacniJednotka
12310