<b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>

<b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>

Energy gaps, ΔX<sub>S–t</sub> (X = E, H and G) (∆X<sub>S–t</sub> = X(singlet)-X(triplet)) between singlet (s) and triplet (t) states of aryl substituted cyclopentadienylidenes, Ar-C<sub>4</sub>H<sub>3</sub>C, were calculated at B3LYP/6-311++G**. Electr...

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Bibliographic Details
Main Author: E. Vessally
Format: Article
Language:English
Published: Chemical Society of Ethiopia 2010-08-01
Series:Bulletin of the Chemical Society of Ethiopia
Subjects:
Carbene
Cyclopentadienylidenes
Singlet-triplet gap
Electronic effects
Online Access:http://ajol.info/index.php/bcse/article/view/54768
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spelling doaj-84c6ed9573d94db285dd964fe25e31472020-11-24T23:44:06ZengChemical Society of EthiopiaBulletin of the Chemical Society of Ethiopia1011-39241726-801X2010-08-01242311314<b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>E. VessallyEnergy gaps, ΔX<sub>S–t</sub> (X = E, H and G) (∆X<sub>S–t</sub> = X(singlet)-X(triplet)) between singlet (s) and triplet (t) states of aryl substituted cyclopentadienylidenes, Ar-C<sub>4</sub>H<sub>3</sub>C, were calculated at B3LYP/6-311++G**. Electron donating substituents (G = -NH<sub>2</sub>, -OH, -CH<sub>3</sub>, -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawing substituents (G = -CF<sub>3</sub> and -NO<sub>2</sub>) lead to decrease the singlet-triplet energy gaps of Ar-C<sub>4</sub>H<sub>3</sub>C. The results of the singlet-triplet gap calculations were fully supported by HOMO-LUMO gaps.http://ajol.info/index.php/bcse/article/view/54768CarbeneCyclopentadienylidenesSinglet-triplet gapElectronic effects
collection DOAJ
language English
format Article
sources DOAJ
author E. Vessally
spellingShingle E. Vessally
<b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
Bulletin of the Chemical Society of Ethiopia
Carbene
Cyclopentadienylidenes
Singlet-triplet gap
Electronic effects
author_facet E. Vessally
author_sort E. Vessally
title <b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
title_short <b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
title_full <b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
title_fullStr <b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
title_full_unstemmed <b>Singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
title_sort <b>singlet-triplet gap studies on aryl-cyclopentadienylidenes: indirect electronic effects</b>
publisher Chemical Society of Ethiopia
series Bulletin of the Chemical Society of Ethiopia
issn 1011-3924
1726-801X
publishDate 2010-08-01
description Energy gaps, ΔX<sub>S–t</sub> (X = E, H and G) (∆X<sub>S–t</sub> = X(singlet)-X(triplet)) between singlet (s) and triplet (t) states of aryl substituted cyclopentadienylidenes, Ar-C<sub>4</sub>H<sub>3</sub>C, were calculated at B3LYP/6-311++G**. Electron donating substituents (G = -NH<sub>2</sub>, -OH, -CH<sub>3</sub>, -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawing substituents (G = -CF<sub>3</sub> and -NO<sub>2</sub>) lead to decrease the singlet-triplet energy gaps of Ar-C<sub>4</sub>H<sub>3</sub>C. The results of the singlet-triplet gap calculations were fully supported by HOMO-LUMO gaps.
topic Carbene
Cyclopentadienylidenes
Singlet-triplet gap
Electronic effects
url http://ajol.info/index.php/bcse/article/view/54768
work_keys_str_mv AT evessally bsinglettripletgapstudiesonarylcyclopentadienylidenesindirectelectroniceffectsb
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