Conference paper

A Theoretical Information Approach to Ring and Total Aromaticity in Ground and Excited States

F. Fratev ; Institute of Organic Chemistry, BAN, Sofia. 1113, Bulgaria
D. Bonchev ; Institute of Organic Chemistry, BAN, Sofia. 1113, Bulgaria
V. Enchev ; Institute of Organic Chemistry, BAN, Sofia. 1113, Bulgaria

Abstract

Applying the Shannon equation to the density matrix of a
molecule, an information index is specified for the quantitative
estimation of the ring and total aromaticity of molecules in ground ·
and excited states. The approach is applicable within each LCAO-
method. The information index reproduces well the classification
of molecules as aromatic, nonaromatic, and antiaromatic. It also
correlates with results of other authors obtained by radically different
approaches. A tendency is found for the aromaticity of aromatic
molecules to decrease and of antiaromatic molecules to
increase when the molecule is excited to the S1-state.

Keywords

Hrčak ID:

194452

URI

https://hrcak.srce.hr/194452

Publication date:

25.1.1981.

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