Chapter 10
Quantum Chemical Topology Approach
for Dissecting Chemical Structure
and Reactivity
Juan Andrés, Lourdes Gracia, Patricio González-Navarrete
and Vicent S. Safont
Abstract Chemical structure and bonding are key features and concepts in chemical
systems which are used in deriving structure–property relationships, and hence in
predicting physical and chemical properties of compounds. Even though the contemporary high standards in determination using theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a
reaction pathway are still highly controversial. We present a conceptionally
approach to dissect chemical structure and reactivity (bond formation and breaking
processes) in the nucleation and formation of Ag on AgVO 3 provoked in this crystal
by the electron-beam irradiation, and glycolic acid decomposition using concepts
from quantum chemical topology. The electronic activity that drives the structure
and the molecular mechanism of the reaction was identified, fully characterized, and
associated with specific chemical events, bond forming/breaking processes.
10.1 The Concept of Chemical Bond in Chemistry
The chemical structure and reactivity are deeply anchored in the mind of chemists,
due to the physical and chemical properties of a molecule are related with its
structure, i.e. by the arrangement of atoms and bonds. These bonds and the making
and breaking bond processes determine chemical reactivity and the achievement of
their mechanistic understanding depends on knowing the geometric structure and
the nature of the bonds in the molecules. It is also (arguably) the most challenging
problem within the discipline.
Structural elucidation both by experiments and quantum-chemical computations
has seen tremendous progress in the last decades to rationalize the chemical and
physical properties of molecules. Experimental techniques such as X-ray diffraction, electron diffraction, and nuclear magnetic resonance have been extensively
J. Andrés (&) Á L. Gracia Á P. González-Navarrete Á V.S. Safont
Departament de Química Física i Analítica, Universitat Jaume I,
Avda. Sos Baynat s/n, 12071 Castelló, Spain
e-mail: andres@qfa.uji.es
© 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_10
257
Quantum Chemical Topology Approach
for Dissecting Chemical Structure
and Reactivity
Juan Andrés, Lourdes Gracia, Patricio González-Navarrete
and Vicent S. Safont
Abstract Chemical structure and bonding are key features and concepts in chemical
systems which are used in deriving structure–property relationships, and hence in
predicting physical and chemical properties of compounds. Even though the contemporary high standards in determination using theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a
reaction pathway are still highly controversial. We present a conceptionally
approach to dissect chemical structure and reactivity (bond formation and breaking
processes) in the nucleation and formation of Ag on AgVO 3 provoked in this crystal
by the electron-beam irradiation, and glycolic acid decomposition using concepts
from quantum chemical topology. The electronic activity that drives the structure
and the molecular mechanism of the reaction was identified, fully characterized, and
associated with specific chemical events, bond forming/breaking processes.
10.1 The Concept of Chemical Bond in Chemistry
The chemical structure and reactivity are deeply anchored in the mind of chemists,
due to the physical and chemical properties of a molecule are related with its
structure, i.e. by the arrangement of atoms and bonds. These bonds and the making
and breaking bond processes determine chemical reactivity and the achievement of
their mechanistic understanding depends on knowing the geometric structure and
the nature of the bonds in the molecules. It is also (arguably) the most challenging
problem within the discipline.
Structural elucidation both by experiments and quantum-chemical computations
has seen tremendous progress in the last decades to rationalize the chemical and
physical properties of molecules. Experimental techniques such as X-ray diffraction, electron diffraction, and nuclear magnetic resonance have been extensively
J. Andrés (&) Á L. Gracia Á P. González-Navarrete Á V.S. Safont
Departament de Química Física i Analítica, Universitat Jaume I,
Avda. Sos Baynat s/n, 12071 Castelló, Spain
e-mail: andres@qfa.uji.es
© 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_10
257