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

Organic Geochemistry

Volumn 24, Issue 5, 1996, Pages 587-591

  Van Duin, Adri C T ^a   Hollanders, Bart ^a   Smits, René J A ^a   Baas, Jan M A ^a   Van De Graaf, Bastiaan ^a   Koopmans, Martin P ^b   Sinninghe Damsté, Jaap S ^b   De Leeuw, Jan W ^b  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b ROYAL NETHERLANDS INSTITUTE FOR SEA RESEARCH   (Netherlands)

Author keywords

atropisomers; isorenieratene derivatives; molecular mechanics; ortho alkyl substituted biphenyls; rotational barrier

Indexed keywords

CALCULATIONS; DERIVATIVES; ENERGY GAP; GAS CHROMATOGRAPHY; MASS SPECTROMETRY; MOLECULAR DYNAMICS;

ATROPISOMERS; ISORENIERATENE; MOLECULAR MECHANICS; ORTHO ALKYL SUBSTITUTED BIPHENYLS; ROTATIONAL BARRIER;

ORGANIC COMPOUNDS;

EID: 0030137741     PISSN: 01466380     EISSN: None     Source Type: Journal    
DOI: 10.1016/0146-6380(96)00069-1     Document Type: Article

References (4)

1. Allinger N. L., Li F. and Yan L. (1990) Molecular Mechanics (MM3) calculations on conjugated hydrocarbons. J. Comput. Chem. 11, 868-895.
2. van de Graaf B. and Baas J. M. A. (1984) The Lagrange multiplier method for manipulating geometries. Implementation and applications in molecular mechanics. J. Comput. Chem. 5, 314-321.
3. König W. A., Gehrcke B., Runge T. and Wolf C. (1993) Gas Chromatographic separation of atropisomeric alkylated and polychlorinated biphenyls using modified cyclodextrins. J. High. Res. Chrom. 16, 376-378.
4. Koopmans M. P., Köster J., van Kaam-Peters H. M. E., Kenig F., Scheuten S., Hartgers W. A., de Leeuw J. W. and Sinninghe Damsté J. S. (1996) Dia- and catagenetic products of isorenieratene: molecular indicators for photic zone anoxia. Geochim. Cosmochim. Acta (in press).