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

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Molecular mechanics calculation of the rotational barriers of 2,2',6-trialkylbiphenyls to explain their GC-elution behaviour
 
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
(1996) Organic Geochemistry, volume 24, issue 5, pp. 587 - 591
(Article)
Abstract
Application of molecular mechanics enabled calculation of the rotational barrier between the two atropisomers of 2,3,5Œ,6-tetramethyl-2Œ-(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Œ,6-tetramethyl-2Œ-(2-alkyl)biphenyl compound, supporting their interpretation of the GC-MS ... read more
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ISSN: 0146-6380
Publisher: Elsevier
 
 
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