Title of article
Molecular mechanics calculation of the rotational barriers of 2,2′,6-trialkylbiphenyls to explain their GC-elution behaviour
Author/Authors
Adri C. T. van Duin، نويسنده , , Bart Hollanders، نويسنده , , RenéJ. A. Smits، نويسنده , , Jan M. A. Baas، نويسنده , , Bastiaan van de Graaf، نويسنده , , Martin P. Koopmans، نويسنده , , Jaap S. Sinninghe Damste، نويسنده , , Jan W. de Leeuw، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
5
From page
587
To page
591
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.
Keywords
Molecular mechanics , atropisomers , ortho-alkylsubstituted biphenyls , rotational barrier. isorenieratene derivatives
Journal title
Organic Geochemistry
Serial Year
1996
Journal title
Organic Geochemistry
Record number
752276
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