About: Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://ac.els-cdn.com/S1386142513005908/1-s2.0-S1386142513005908-main.pdf?_tid=75dff02e-8017-11e3-b6d3-00000aab0f26&acdnat=1390032580_37b644537927cb0091f8b60b7cc8da49
Description	FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG, GT, GT(1), GG(1), GG(2), GG(3), GG(4), GG(5), GG(6); T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that the B3LYP method provides satisfactory evidence for the prediction of vibrational frequencies and the TT isomer is the most stable form of 1-ha. FT-IR and Raman spectra of 1-heptylamine (1-ha) have been recorded in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ha (C7H17N) have been examined by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1-ha have been predicted. Calculations have been carried out with the possible ten conformational isomers (TT, TG, GT, GT(1), GG(1), GG(2), GG(3), GG(4), GG(5), GG(6); T and G denote trans and gauge) of 1-ha, both in gas phase and in solution. Solvent effects have theoretically been investigated using benzene and methanol. All results indicate that the B3LYP method provides satisfactory evidence for the prediction of vibrational frequencies and the TT isomer is the most stable form of 1-ha. (en)
Title	Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study (en)
skos:prefLabel	Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study (en)
skos:notation	RIV/60076658:12310/13:43885479!RIV14-MSM-12310___
http://linked.open...avai/riv/aktivita	V
http://linked.open...avai/riv/aktivity	V
http://linked.open...iv/cisloPeriodika	OCT 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	114008
http://linked.open...ai/riv/idVysledku	RIV/60076658:12310/13:43885479
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	PED; DFT; Vibrational spectra; 1-Heptylamine (en)
http://linked.open.../riv/klicoveSlovo	Vibrational spectra 1-Heptylamine PED DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[5334FC2574D1]
http://linked.open...i/riv/nazevZdroje	Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	114
http://linked.open...iv/tvurceVysledku	Kesan, Gürkan Parlak, Cemal Senyel, Mustafa Tursun, Mahir
http://linked.open...ain/vavai/riv/wos	000323396800085
issn	1386-1425
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.05.097
http://localhost/t...ganizacniJednotka	12310

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