About: Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://ac.els-cdn.com/S1386142513004496/1-s2.0-S1386142513004496-main.pdf?_tid=45856580-805d-11e3-b9ca-00000aab0f6b&acdnat=1390062563_2cf6268acb6f78325d58c3ea35da5481
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. (en)
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 (en)
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 (en)
skos:notation	RIV/60076658:12310/13:43885492!RIV14-MSM-12310___
http://linked.open...avai/riv/aktivita	V
http://linked.open...avai/riv/aktivity	V
http://linked.open...iv/cisloPeriodika	SEP 2013
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Kesan, Gürkan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	114009
http://linked.open...ai/riv/idVysledku	RIV/60076658:12310/13:43885492
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	PES; PED; DFT; Vibrational spectra; 1-Pyrrolidino-1-cyclohexene (en)
http://linked.open.../riv/klicoveSlovo	PES Vibrational spectra 1-Pyrrolidino-1-cyclohexene PED DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[EEE13FCF37C7]
http://linked.open...i/riv/nazevZdroje	Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Kesan, Gürkan Alver, Ozgur Parlak, Cemal Kaya, Mehmet Fatih Tursun, Mahir
http://linked.open...ain/vavai/riv/wos	000322294000001
issn	1386-1425
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.04.100
http://localhost/t...ganizacniJednotka	12310

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