Comparison of Various Theoretical Measures of Aromaticity within Monosubstituted Benzene
Caleb K. Swain,
Steve Scheiner
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 arom… Show more
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