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Title: Comparison of Various Theoretical Measures of Aromaticity within Monosubstituted Benzene
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.  more » « less
Award ID(s):
1954310
PAR ID:
10520820
Author(s) / Creator(s):
;
Publisher / Repository:
mdpi
Date Published:
Journal Name:
Molecules
Volume:
29
Issue:
10
ISSN:
1420-3049
Page Range / eLocation ID:
2260
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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