Document Type

Article

Author ORCID Identifier

Steve Scheiner https://orcid.org/0000-0003-0793-0369

Journal/Book Title

Molecules

Publication Date

5-11-2024

Journal Article Version

Version of Record

Volume

29

Issue

10

First Page

1

Creative Commons License

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

Last Page

12

Abstract

The effects of monosubstitution on the aromaticity of benzene are assessed using a number of different quantitative schemes. The ability of the mobile π-electrons to respond to an external magnetic field is evaluated using several variants of the NICS scheme which calculate the shielding of points along the axis perpendicular to the molecule. Another class of measures is related to the drive toward the uniformity of C-C bond lengths and strengths. Several energetic quantities are devised to approximate an aromatic stabilization energy and the tendency of the molecule to maintain planarity. There is a lack of consistency in that the various measures of aromaticity lead to differing conclusions as to the effects of substituents on the aromaticity of the ring.

Included in

Chemistry Commons

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