Suresh, Cherumuttathu H. ; Koga, Nobuaki (2002) Accurate Calculation of Aromaticity of Benzene and Antiaromaticity of Cyclobutadiene: New Homodesmotic Reactions The Journal of Organic Chemistry, 67 (6). pp. 1965-1968. ISSN 0022-3263
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Official URL: http://doi.org/10.1021/jo010903q
Related URL: http://dx.doi.org/10.1021/jo010903q
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society |
| ID Code: | 127634 |
| Deposited On: | 13 Oct 2022 10:57 |
| Last Modified: | 13 Oct 2022 10:57 |
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