About: A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment

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About: A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Continuing with our interest in aromaticity, we have studied the influence that replacement of formal C-C single bonds by C-C C-C fragments, in a series of mono- (cyclobutadiene, benzene, and cyclo-octatetraene) and fused-carbocycles (naphthalene and azulene), has in their properties, focusing mostly on NMR and aromaticity. We have analyzed the effect of such substitution not only in the aromaticity of the different structures, but also in the influence of low and high spin states by means of NICS values over the rings and 3D NICS isosurfaces. We have found that, in most of the cases, the substitution induces a loss of aromaticity in singlet states (both restricted and unrestricted) that can be recovered when triplet states are taken into account. Continuing with our interest in aromaticity, we have studied the influence that replacement of formal C-C single bonds by C-C C-C fragments, in a series of mono- (cyclobutadiene, benzene, and cyclo-octatetraene) and fused-carbocycles (naphthalene and azulene), has in their properties, focusing mostly on NMR and aromaticity. We have analyzed the effect of such substitution not only in the aromaticity of the different structures, but also in the influence of low and high spin states by means of NICS values over the rings and 3D NICS isosurfaces. We have found that, in most of the cases, the substitution induces a loss of aromaticity in singlet states (both restricted and unrestricted) that can be recovered when triplet states are taken into account. (en)
Title	A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment (en)
skos:prefLabel	A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment (en)
skos:notation	RIV/61388963:_____/13:00396070!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	35
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sanchez-Sanz, Goar Trujillo, Cristina
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	59154
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00396070
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dehydroannulenes; aromaticity; NICS; chemical shifts; benzene (en)
http://linked.open.../riv/klicoveSlovo	NICS chemical shifts dehydroannulenes benzene aromaticity
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[5D47013FC7F6]
http://linked.open...i/riv/nazevZdroje	Tetrahedron
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	69
http://linked.open...iv/tvurceVysledku	Elguero, J. Rozas, I. Sanchez-Sanz, Goar Trujillo, Cristina
http://linked.open...ain/vavai/riv/wos	000322557500019
issn	0040-4020
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.tet.2013.06.072

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