Adaptive σ aromaticity in the rhenacyclopropene rings
Species generally exhibit one-state aromaticity either in the lowest singlet state (S ) or the lowest triplet state (T ) according to the Hückel's and Baird's rules. Hence, it is rare for species exhibit two-state aromaticity in both the S and T states (termed as adaptive aromaticity), let...
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Published in | Journal of computational chemistry Vol. 44; no. 29; pp. 2294 - 2301 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
Wiley Subscription Services, Inc
05.11.2023
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Subjects | |
Online Access | Get full text |
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Summary: | Species generally exhibit one-state aromaticity either in the lowest singlet state (S
) or the lowest triplet state (T
) according to the Hückel's and Baird's rules. Hence, it is rare for species exhibit two-state aromaticity in both the S
and T
states (termed as adaptive aromaticity), let alone adaptive σ aromaticity. Here, we report adaptive σ aromaticity in unsaturated rhenacyclopropene rings via density functional theory (DFT) calculations. Various aromaticity indices including NICS, ACID, EDDB together with isodesmic reactions support the adaptive σ aromaticity in these rhenacyclopropene rings. As the T
state of these species is formed by the ππ* excitation, the σ-aromaticity of these three-membered rings in the S
state could hold in the T
state. In addition, the aromaticity effect of the fused rings is also examined. Our findings expand the family of adaptive σ aromaticity, enriching the metallaaromatic chemistry. |
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Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-3 content type line 23 ObjectType-Review-1 |
ISSN: | 0192-8651 1096-987X |
DOI: | 10.1002/jcc.27192 |