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
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.
Recommended Citation
Swain, C.K.; Scheiner, S. Comparison of Various Theoretical Measures of Aromaticity within Monosubstituted Benzene. Molecules 2024, 29, 2260. https://doi.org/10.3390/molecules29102260
