Literature DB >> 11895419

Accurate calculation of aromaticity of benzene and antiaromaticity of cyclobutadiene: new homodesmotic reactions.

Cherumuttathu H Suresh1, Nobuaki Koga.   

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.

Entities:  

Year:  2002        PMID： 11895419     DOI： 10.1021/jo010903q

Source DB:  PubMed          Journal:  J Org Chem        ISSN： 0022-3263            Impact factor:   4.354


  2 in total

1.  A hierarchy of homodesmotic reactions for thermochemistry.

Authors:  Steven E Wheeler; Kendall N Houk; Paul v R Schleyer; Wesley D Allen
Journal:  J Am Chem Soc       Date:  2009-02-25       Impact factor: 15.419

2.  Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine.

Authors:  Junqing Yang; Xuedong Gong; Guixiang Wang
Journal:  J Mol Model       Date:  2014-07-20       Impact factor: 1.810
  2 in total

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