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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F10%3A39881316%21RIV11-MSM-25310___
rdf:type
skos:Concept n9:Vysledek
dcterms:description
Novel donor- and/or acceptor-substituted cross-conjugated carbocycles based on quinoids or expanded quinoids, with radiaannulene perimeters, were prepared and investigated to validate proaromaticity as a concept for reducing HOMO-LUMO gaps in push-pull chromophores. Analyses of IR, 1H NMR, and UV/Vis/NIR spectra in conjunction with molecular structures determined by X-ray diffraction show that these push-pull quinoids have significant charge-separated ground states. This feature results in small optical gaps (near IR region) and diatropic magnetic environments inside the carbocycles, as suggested by nucleus-independent chemical shift (NICS) calculations. The NICS results,together with the bond-length analysis of the quinoid spacers, provide strong support that proaromaticity, that is, aromatized zwitterionic mesomeric contributions in the ground state, is effective.A push-pull tetrakis(ethynediyl)-expanded quinoid chromophore represents the first proaromatic radiaannulene. Novel donor- and/or acceptor-substituted cross-conjugated carbocycles based on quinoids or expanded quinoids, with radiaannulene perimeters, were prepared and investigated to validate proaromaticity as a concept for reducing HOMO-LUMO gaps in push-pull chromophores. Analyses of IR, 1H NMR, and UV/Vis/NIR spectra in conjunction with molecular structures determined by X-ray diffraction show that these push-pull quinoids have significant charge-separated ground states. This feature results in small optical gaps (near IR region) and diatropic magnetic environments inside the carbocycles, as suggested by nucleus-independent chemical shift (NICS) calculations. The NICS results,together with the bond-length analysis of the quinoid spacers, provide strong support that proaromaticity, that is, aromatized zwitterionic mesomeric contributions in the ground state, is effective.A push-pull tetrakis(ethynediyl)-expanded quinoid chromophore represents the first proaromatic radiaannulene.
dcterms:title
Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps
skos:prefLabel
Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps Proaromaticity: Organic Charge-Transfer Chromophores with Small HOMO-LUMO Gaps
skos:notation
RIV/00216275:25310/10:39881316!RIV11-MSM-25310___
n3:aktivita
n8:Z
n3:aktivity
Z(MSM0021627501)
n3:cisloPeriodika
31
n3:dodaniDat
n12:2011
n3:domaciTvurceVysledku
n10:1821199
n3:druhVysledku
n18:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
282083
n3:idVysledku
RIV/00216275:25310/10:39881316
n3:jazykVysledku
n17:eng
n3:klicovaSlova
donor-acceptor systems; conjugation; computational chemistry; aromaticity; annulenes
n3:klicoveSlovo
n4:aromaticity n4:conjugation n4:annulenes n4:computational%20chemistry n4:donor-acceptor%20systems
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[0A58B576B953]
n3:nazevZdroje
Chemistry - A European Journal
n3:obor
n13:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
7
n3:rokUplatneniVysledku
n12:2010
n3:svazekPeriodika
16
n3:tvurceVysledku
Boudon, Corine Jarowski, Peter D. Bureš, Filip Schweizer, Bernd W. Diederich, Francois Wu, Yi-Lin Gisselbrecht, Jean-Paul
n3:wos
000281539500031
n3:zamer
n15:MSM0021627501
s:issn
0947-6539
s:numberOfPages
14
n16:organizacniJednotka
25310