Accurate calculation of aromaticity of benzene and antiaromaticity of cyclobutadiene: new homodesmotic reactions.
Newly designed homodesmotic reactions based on radical systems predict an absolute aromaticity of 29.13 kcal/mol for benzene and an absolute antiaromaticity of 40.28 kcal/mol for cyclobutadiene at the MP4(SDQ)/6-31G(d,p) level.
Suresh
Cherumuttathu H
CH
Graduate School of Human Informatics, Nagoya University, Chikusa-ku, Nagoya 464-8601, Japan.
Koga
Nobuaki
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