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Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study

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Abstract

The electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes have been elucidated by the combined use of bonding evolution theory, quantum theory of atoms in molecules, and non-covalent interaction index. The results obtained from this quantum chemical topological study allow identifying the evolution of strong and weak interactions among Mg, O, and C atoms, as well as the origin of the preference of the system for a determined reaction pathway, recovering the electron flow and bonding patterns along the reaction pathways connecting these complexes.

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Acknowledgements

The authors are grateful to Generalitat Valenciana for PrometeoII/2014/022 and ACOMP/2015/1202, and Ministerio de Economía y Competitividad (Spain) for Project CTQ2015-65207-P. J.A and V.S are also grateful to Universitat Jaume I for Project P1·1B2013-40; M.O. is grateful to Universitat Jaume I for Project P1·1B2013-58. The authors are also grateful to the Servei d’Informàtica, Universitat Jaume I, for generous allocation of computer time.

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  1. Departamento de Química Física y Analítica, Universitat Jaume I, Avda. Sos Baynat s/n, 12071, Castelló de la Plana, Spain

    Mónica Oliva, Vicent S. Safont, Patricio González-Navarrete & Juan Andrés

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  1. Mónica Oliva
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  2. Vicent S. Safont
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Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016).

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Oliva, M., Safont, V.S., González-Navarrete, P. et al. Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study. Theor Chem Acc 136, 51 (2017). https://doi.org/10.1007/s00214-017-2082-2

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