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Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity

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Applications of Topological Methods in Molecular Chemistry

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 22))

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 AgVO3 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.

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Acknowledgements

The authors are grateful to Generalitat Valenciana for PrometeoII/2014/022 and ACOMP/2014/270 projects, Ministerio de Economía y Competitividad (Spain) for project CTQ-2012-36253-C03-02, and Universitat Jaume I for project P1·1B2013-40. The authors are also grateful to the Servei d’Informàtica, Universitat Jaume I for generous allocation of computer time.

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  1. Departament de Química Física i Analítica, Universitat Jaume I, Avda. Sos Baynat s/n, 12071, Castelló, Spain

    Juan Andrés, Lourdes Gracia, Patricio González-Navarrete & Vicent S. Safont

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  1. Juan Andrés
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  2. Lourdes Gracia
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  3. Patricio González-Navarrete
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  4. Vicent S. Safont
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Correspondence to Juan Andrés .

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  1. LCC-CNRS, Toulouse, France

    Remi Chauvin

  2. LCC-CNRS, Toulouse, France

    Christine Lepetit

  3. Théorique, UMR 761, Laboratoire de Chimie, Paris, France

    Bernard Silvi

  4. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

    Esmail Alikhani

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Andrés, J., Gracia, L., González-Navarrete, P., Safont, V.S. (2016). Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity. In: Chauvin, R., Lepetit, C., Silvi, B., Alikhani, E. (eds) Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol 22. Springer, Cham. https://doi.org/10.1007/978-3-319-29022-5_10

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