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Statements

Subject Item
n2:RIV%2F60076658%3A12310%2F13%3A43885479%21RIV14-MSM-12310___
rdf:type
skos:Concept n16:Vysledek
rdfs:seeAlso
http://ac.els-cdn.com/S1386142513005908/1-s2.0-S1386142513005908-main.pdf?_tid=75dff02e-8017-11e3-b6d3-00000aab0f26&acdnat=1390032580_37b644537927cb0091f8b60b7cc8da49
dcterms: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.
dcterms: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
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
skos:notation
RIV/60076658:12310/13:43885479!RIV14-MSM-12310___
n16:predkladatel
n17:orjk%3A12310
n3:aktivita
n19:V
n3:aktivity
V
n3:cisloPeriodika
OCT 2013
n3:dodaniDat
n14:2014
n3:domaciTvurceVysledku
Kesan, Gürkan
n3:druhVysledku
n8:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
114008
n3:idVysledku
RIV/60076658:12310/13:43885479
n3:jazykVysledku
n12:eng
n3:klicovaSlova
PED; DFT; Vibrational spectra; 1-Heptylamine
n3:klicoveSlovo
n4:PED n4:Vibrational%20spectra n4:DFT n4:1-Heptylamine
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[5334FC2574D1]
n3:nazevZdroje
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
n3:obor
n15:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n14:2013
n3:svazekPeriodika
114
n3:tvurceVysledku
Tursun, Mahir Parlak, Cemal Senyel, Mustafa Kesan, Gürkan
n3:wos
000323396800085
s:issn
1386-1425
s:numberOfPages
13
n6:doi
10.1016/j.saa.2013.05.097
n5:organizacniJednotka
12310