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Molecular mechanics calculation of the rotational barriers of 2,2′,6-trialkylbiphenyls to explain their GC-elution behaviour
Journal article   Peer reviewed

Molecular mechanics calculation of the rotational barriers of 2,2′,6-trialkylbiphenyls to explain their GC-elution behaviour

Adri C.T. Van Duin, Bart Hollanders, RenéJ.A. Smits, Jan M.A. Baas, Bastiaan Van de Graaf, Martin P. Koopmans, Jaap S.Sinninghe Damste and Jan W. De Leeuw
Organic geochemistry, Vol.24(5), pp.587-591
01/05/1996
DOI: https://doi.org/10.1016/0146-6380(96)00069-1

Abstract

atropisomers isorenieratene derivatives molecular mechanics ortho-alkyl substituted biphenyls rotational barrier
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.

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