TY - JOUR
T1 - Molecular mechanics calculation of the rotational barriers of 2,2',6-trialkylbiphenyls to explain their GC-elution behaviour
AU - Van Duin, Adri C.T.
AU - Hollanders, Bart
AU - Smits, René J.A.
AU - Baas, Jan M.A.
AU - Van De Graaf, Bastiaan
AU - Koopmans, Martin P.
AU - Sinninghe Damsté, Jaap S.
AU - De Leeuw, Jan W.
PY - 1996/5
Y1 - 1996/5
N2 - 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.
AB - 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.
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U2 - 10.1016/0146-6380(96)00069-1
DO - 10.1016/0146-6380(96)00069-1
M3 - Article
AN - SCOPUS:0030137741
SN - 0146-6380
VL - 24
SP - 587
EP - 591
JO - Organic Geochemistry
JF - Organic Geochemistry
IS - 5
ER -