Abstract
A new method for elucidating the symmetry of rigid molecular objects is described. In contrast to current methods for determining symmetry point groups (SPG), which are based on geometrical data, this method is based on topochromatic permutations, and compares the sub-graphs of permuted elements with the invariant sub-graphs. The correspondence between a topochromatic permutation and a geometrical symmetry operation is achieved by means of a “ permutational chart ”, derived in part from the usual “ Chemical Flow Chart ”. Optimization of algorithms related to matrix permutation improves the efficiency of the method.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Pople J.A., Classification of Molecular Symmetry by Framework Groups, J. Am. Chem. Soc., 102, 4615–4622 (1980).
Fujita S.F., Systematic Classification of Molecular Symmetries, Symmetry and Enumeration in Chemistry, Springer-Verlag, 63–73 (1991).
Longuet-Higgins H.C., The Symmetry Groups of Non-Rigid Molecules, Molecular Physics, 6, 445–460 (1963).
Loukianoff M., Cossé-Barbi A., Dubois J.-E., From Topochromatical Permutations to Molecular Symmetry Operations, C.R. Acad. Sci. Paris, t.318, Série II, 8, 1043–1049 (1994).
Razinger M., Balasubramanian K., Munk M.E., Graph Automorphism Perception Algorithms in Computer-Enhanced Structure Elucidation, J. Chem. Inf. Comput. Sci, 33, 197–201 (1993).
Bohanec S., Perdih, M., Symmetry of Chemical Structures: A Novel Method of Graph Automorphism Group Determination, J. Chem. Inf. Comput. Sci, 33, 719–726 (1993).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1996 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Loukianoff, M., Cosse-Barbi, A., Dubois, JE. (1996). Deducing Molecular Symmetry by Topochromatic Permutations. In: Dubois, JE., Gershon, N. (eds) Modeling Complex Data for Creating Information. Data and Knowledge in a Changing World. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80199-0_26
Download citation
DOI: https://doi.org/10.1007/978-3-642-80199-0_26
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-80201-0
Online ISBN: 978-3-642-80199-0
eBook Packages: Springer Book Archive