Chapter 1
Topological Approaches of the Bonding
in Conceptual Chemistry
Bernard Silvi, M. Esmail Alikhani, Christine Lepetit
and Remi Chauvin
Abstract Though almost a century old, Lewis’s theory of chemical bonding
remains at the heart of the understanding of chemical structure. In spite of their
basic discrete nature, Lewis’s structures (topological 0-manifolds) continue to lend
themselves to sophisticated treatments leading to valuable results in terms of
topological analysis of chemical properties. The bonding topology is however not
only defined, but also refined by direct consideration of the nuclear geometry, itself
determined by the configuration of the embedding electron cloud. During the last
century, the theory has thus been complemented by the mesomery concept, by the
Linnett’s double quartet scheme and by the VSEPR/LCP models. These models
rely on an assumed spatial disposition of the electrons which does not take the
quantum mechanical aspects into account. These models are reexamined by
investigation of the topological 1-manifolds generated by the gradient field of
potential functions featuring the electron cloud configuration, such as the electron
B. Silvi (&)
Laboratoire de Chimie Théorique, Sorbonne Universités UPMC, Univ Paris 06,
UMR 7616, case courrier 137, 4 place Jussieu, 75005 Paris, France
e-mail: silvi@lct.jussieu.fr
M. Esmail Alikhani
MONARIS, UMR 8233 CNRS/UPMC, Sorbonne Universités, UPMC Univ.
Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, CC 49,
4 place Jussieu, 75252 Paris, France
e-mail: esmail.alikhani@upmc.fr
M. Esmail Alikhani
CNRS, MONARIS, UMR 8233, Université Pierre et Marie Curie,
4 place Jussieu, case courrier 49, 75252 Paris Cedex 05 France
C. Lepetit Á R. Chauvin (&)
CNRS, LCC (Laboratoire de Chimie de Coordination), 205 route de Narbonne,
BP 44099, 31077 Toulouse Cedex 4 France
e-mail: remi.chauvin@lcc-toulouse.fr
C. Lepetit
e-mail: christine.lepetit@lcc-toulouse.fr
C. Lepetit Á R. Chauvin
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4 France
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_1
1
Topological Approaches of the Bonding
in Conceptual Chemistry
Bernard Silvi, M. Esmail Alikhani, Christine Lepetit
and Remi Chauvin
Abstract Though almost a century old, Lewis’s theory of chemical bonding
remains at the heart of the understanding of chemical structure. In spite of their
basic discrete nature, Lewis’s structures (topological 0-manifolds) continue to lend
themselves to sophisticated treatments leading to valuable results in terms of
topological analysis of chemical properties. The bonding topology is however not
only defined, but also refined by direct consideration of the nuclear geometry, itself
determined by the configuration of the embedding electron cloud. During the last
century, the theory has thus been complemented by the mesomery concept, by the
Linnett’s double quartet scheme and by the VSEPR/LCP models. These models
rely on an assumed spatial disposition of the electrons which does not take the
quantum mechanical aspects into account. These models are reexamined by
investigation of the topological 1-manifolds generated by the gradient field of
potential functions featuring the electron cloud configuration, such as the electron
B. Silvi (&)
Laboratoire de Chimie Théorique, Sorbonne Universités UPMC, Univ Paris 06,
UMR 7616, case courrier 137, 4 place Jussieu, 75005 Paris, France
e-mail: silvi@lct.jussieu.fr
M. Esmail Alikhani
MONARIS, UMR 8233 CNRS/UPMC, Sorbonne Universités, UPMC Univ.
Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, CC 49,
4 place Jussieu, 75252 Paris, France
e-mail: esmail.alikhani@upmc.fr
M. Esmail Alikhani
CNRS, MONARIS, UMR 8233, Université Pierre et Marie Curie,
4 place Jussieu, case courrier 49, 75252 Paris Cedex 05 France
C. Lepetit Á R. Chauvin (&)
CNRS, LCC (Laboratoire de Chimie de Coordination), 205 route de Narbonne,
BP 44099, 31077 Toulouse Cedex 4 France
e-mail: remi.chauvin@lcc-toulouse.fr
C. Lepetit
e-mail: christine.lepetit@lcc-toulouse.fr
C. Lepetit Á R. Chauvin
Université de Toulouse, UPS, INPT, 31077 Toulouse Cedex 4 France
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_1
1