On the out-of-plane deformation of aromatic rings, and its representation by molecular mechanics

✍ Scribed by Tommy Liljefors; Julia C. Tai; Shusen Li; Norman L. Allinger

• Publisher: John Wiley and Sons
• Year: 1987
• Tongue: English
• Weight: 413 KB
• Volume: 8
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540080713

✦ Synopsis

It has been found that the previous MM2 (or MMP2) description of out-of-plane deformation of aromatic rings sometimes yields distortions which are much too large. As a result, rotational barriers involving distortions of such rings may be calculated to have values which are too low. Examples are collected and discussed. An alternative formulation, which appears to significantly reduce the calculational error, is presented.