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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F09%3A00021773%21RIV10-MSM-22310___
rdf:type
n16:Vysledek skos:Concept
dcterms:description
A set of structures encompassing 1-(9-acridinyl)thiosemicarbazide and its 2-methyl derivative together with their various tautomeric structures; the 5-membered ring 1,3-thiazolidin-4-one products resulting from the reaction of 1-(9-acridinyl)thiosemicarbazide and its 2-methyl derivative with dimethyl acetylenedicarboxylate (DMAD) together with the alternative 6-membered ring isomeric reaction products as well as other potential isomeric structures; and the 6-membered ring 1,3-thiazin-4-one product resulting from the reaction of 2-methyl-1-(9-acridinyl)thiosemicarbazide with methyl propiolate (MP) together with the alternative 5-membered ring isomeric reaction product were all extensively studied by molecular modeling calculations using DFT at the B3LYP/6-31G(d,p) level of theory. The ring-chain tautomerism of the thiosemicarbazides, the regio- and stereoselectivity of the reactions, the adopted conformations and E/Z configurations of the products, the prototropic tautomerism of all the compounds, and A set of structures encompassing 1-(9-acridinyl)thiosemicarbazide and its 2-methyl derivative together with their various tautomeric structures; the 5-membered ring 1,3-thiazolidin-4-one products resulting from the reaction of 1-(9-acridinyl)thiosemicarbazide and its 2-methyl derivative with dimethyl acetylenedicarboxylate (DMAD) together with the alternative 6-membered ring isomeric reaction products as well as other potential isomeric structures; and the 6-membered ring 1,3-thiazin-4-one product resulting from the reaction of 2-methyl-1-(9-acridinyl)thiosemicarbazide with methyl propiolate (MP) together with the alternative 5-membered ring isomeric reaction product were all extensively studied by molecular modeling calculations using DFT at the B3LYP/6-31G(d,p) level of theory. The ring-chain tautomerism of the thiosemicarbazides, the regio- and stereoselectivity of the reactions, the adopted conformations and E/Z configurations of the products, the prototropic tautomerism of all the compounds, and
dcterms:title
Computational study to assign structure, tautomerism, E/Z and s-cis/s-trans isomerism, pi-delocalization, partial aromaticity, and the ring size of 1,3-thiazolidin-4-ones and 1,3-thiazin-4-ones formed from thiosemicarbazides Computational study to assign structure, tautomerism, E/Z and s-cis/s-trans isomerism, pi-delocalization, partial aromaticity, and the ring size of 1,3-thiazolidin-4-ones and 1,3-thiazin-4-ones formed from thiosemicarbazides
skos:prefLabel
Computational study to assign structure, tautomerism, E/Z and s-cis/s-trans isomerism, pi-delocalization, partial aromaticity, and the ring size of 1,3-thiazolidin-4-ones and 1,3-thiazin-4-ones formed from thiosemicarbazides Computational study to assign structure, tautomerism, E/Z and s-cis/s-trans isomerism, pi-delocalization, partial aromaticity, and the ring size of 1,3-thiazolidin-4-ones and 1,3-thiazin-4-ones formed from thiosemicarbazides
skos:notation
RIV/60461373:22310/09:00021773!RIV10-MSM-22310___
n3:aktivita
n15:Z
n3:aktivity
Z(MSM6046137301)
n3:cisloPeriodika
1-3
n3:dodaniDat
n6:2010
n3:domaciTvurceVysledku
n8:8582254
n3:druhVysledku
n12:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
307955
n3:idVysledku
RIV/60461373:22310/09:00021773
n3:jazykVysledku
n11:eng
n3:klicovaSlova
Thiosemicarbazides; Acridines; DFT; NMR; Conformation; Configuration
n3:klicoveSlovo
n4:Configuration n4:Acridines n4:Thiosemicarbazides n4:Conformation n4:DFT n4:NMR
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[EF29C5AE05F5]
n3:nazevZdroje
Journal of Molecular Structure
n3:obor
n9:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
8
n3:rokUplatneniVysledku
n6:2009
n3:svazekPeriodika
916
n3:tvurceVysledku
Danihel, Ivan Klika, Karel D Böhm, Stanislav Koch, Andreas Kristián, Pavol Tomaščíková, Jana Kleinpeter, Erich Imrich, Jan
n3:wos
000272259400016
n3:zamer
n7:MSM6046137301
s:issn
0022-2860
s:numberOfPages
14
n13:organizacniJednotka
22310