Molecular mechanics calculation of the rotational barriers of 2,2',6-trialkylbiphenyls to explain their GC-elution behaviour
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Publication date
1996
Authors
Sinninghe Damsté, J.S.
Duin, A.C.T. van
Hollanders, B.
Smits, R.J.A.
Baas, J.M.A.
Graaf, B. van de
Koopmans, M.P.
Leeuw, J.W. de
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Abstract
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 kJ/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)biphenyl compound, supporting their interpretation of the GC-MS data of these compounds.