MOLECULAR MECHANICS CALCULATION OF THE ROTATIONAL BARRIERS OF 2,2',6-TRIALKYLBIPHENYLS TO EXPLAIN THEIR GC-ELUTION BEHAVIOR

Authors
VANDUIN ACT HOLLANDERS B SMITS RJA BAAS JMA VANDEGRAAF B KOOPMANS MP DAMSTE JSS DELEEUW JW
Citation
Act. Vanduin et al., MOLECULAR MECHANICS CALCULATION OF THE ROTATIONAL BARRIERS OF 2,2',6-TRIALKYLBIPHENYLS TO EXPLAIN THEIR GC-ELUTION BEHAVIOR, Organic geochemistry, 24(5), 1996, pp. 587-591
Citations number
4
Categorie Soggetti
Geochemitry & Geophysics
Journal title
Organic geochemistry → ACNP
ISSN journal
01466380
Volume
24
Issue
5
Year of publication
1996
Pages
587 - 591
Database
ISI
SICI code
0146-6380(1996)24:5<587:MMCOTR>2.0.ZU;2-E
Abstract
Application of molecular mechanics enabled calculation of the rotation al 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 Koopm ans et al. (1996) for a similar 2,3,5',6-tetramethyl-2'-(2-alkyl)biphe nyl compound, supporting their interpretation of the GC-MS data of the se compounds. Copyright (C) 1996 Elsevier Science Ltd.