Application of molecular mechanics enabled calculation of the rotational barrier between the two atropisomers of 2,3,5',6-tetramethyl-2'-(2-butyl)biphenyl. The calculated energy barrier, 149.4 k J/mol, is in good agreement with the experimental value of 155 kJ/mol reported by Koopmans et al. (1996) for a similar 2,3,5',6-tetramethyl-2'-(2-alkyl)hiphenyl compound, supporting their interpretation of the GC MS data of these compounds.
All Science Journal Classification (ASJC) codes
- Geochemistry and Petrology