Title: A theoretical scheme of annulenes aromaticity
Abstract: An aromaticity scheme for annulenes is developed and applied on set of [6] to [18]annulenes. The dependence of annulenes aromaticity on the ring size, noncoplanarity and strain is considered which factors are in the aromaticity indices HOMA W and HOMA M implicitely included. The decrease in aromaticity index with increasing ring size was modelled for [4 n +2] and [4 n ] annulenes by the functions Δ 4n+2 ( N ) and Δ 4n ( N ). Two quantities, κ d and ν s , as the average measures of noncoplanarity and strain have been defined. Significant correlations of the differences Δ x ( N ) - HOMA W and Δ x ( N ) - HOMA M , which represent the decrease in aromaticity index by noncoplanarity and strain, with a function of the parameters κ d and ν s , have been obtained. The quantitative results show that not only the [4 n ]annulenes, but also the large part of the [4 n +2]annulenes are antiaromatic, even for the presence of noncoplanarity and strain in the molecules.
Publication Year: 1984
Publication Date: 1984-01-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 3
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