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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F13%3A00398001%21RIV14-AV0-68378271
rdf:type
skos:Concept n8:Vysledek
dcterms:description
The title compound E-2-(4-isopropylbenzylidene)thiosemicarbazone (1) derived from the reaction of 4-isopropylbenzaldehyde and thiosemicarbazide in ethanol solution has been synthesized and characterized by elemental analyses, FT-IR and 1H NMR spectroscopy and single-crystal X-ray diffraction. Its optimized geometry together with the theoretical assignment of the vibrational frequencies of the title compound has been computed by using density functional theory (DFT) method. In the gas phase the four conformers of the title compound were found and it was found that the conformer Sn1 is the most sta ble one. The title compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 14.4054(4), b = 5.6832(10), c = 14.4337(3) Å, β = 93.306(2) , V = 179.70(5) Å3 and Z = 4. The title compound E-2-(4-isopropylbenzylidene)thiosemicarbazone (1) derived from the reaction of 4-isopropylbenzaldehyde and thiosemicarbazide in ethanol solution has been synthesized and characterized by elemental analyses, FT-IR and 1H NMR spectroscopy and single-crystal X-ray diffraction. Its optimized geometry together with the theoretical assignment of the vibrational frequencies of the title compound has been computed by using density functional theory (DFT) method. In the gas phase the four conformers of the title compound were found and it was found that the conformer Sn1 is the most sta ble one. The title compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 14.4054(4), b = 5.6832(10), c = 14.4337(3) Å, β = 93.306(2) , V = 179.70(5) Å3 and Z = 4.
dcterms:title
Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone
skos:prefLabel
Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone
skos:notation
RIV/68378271:_____/13:00398001!RIV14-AV0-68378271
n8:predkladatel
n9:ico%3A68378271
n3:aktivita
n13:I
n3:aktivity
I
n3:cisloPeriodika
SEP
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
n4:5796350 n4:5642272
n3:druhVysledku
n12:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
109512
n3:idVysledku
RIV/68378271:_____/13:00398001
n3:jazykVysledku
n15:eng
n3:klicovaSlova
thiosemicarbazide; single crystal; FT-IR; 1H NMR; DFT
n3:klicoveSlovo
n7:1H%20NMR n7:FT-IR n7:single%20crystal n7:DFT n7:thiosemicarbazide
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[F8BEC4C1FD73]
n3:nazevZdroje
Journal of Molecular Structure
n3:obor
n16:CB
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
1047
n3:tvurceVysledku
Mehrani, S. Khalaji, A. D. Dušek, Michal Eigner, Václav
n3:wos
000322357200013
s:issn
0022-2860
s:numberOfPages
8
n18:doi
10.1016/j.molstruc.2013.04.041