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The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3

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Abstract

Chloride complexes of gold(I) (seventeen) and gold(III) (seventeen) with different ligands (including H, C, N, O, P, S as interacting atoms) have been studied at the CCSD(T)/CBS level. The computed geometries were compared with those found in the Cambridge Structural Database and the dissociation energies related with those previously reported in the literature by Yamamoto et al. Some special processes catalysed by these gold complexes such as bond-breaking (dihydrogen, cyclopropane) and arenes reactivity were studied in detail.

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Acknowledgments

This article is dedicated to Professor Daniel Carmona for his helpful discussions. Thanks are also given to the CTI (CSIC) and the Irish Centre for High-End Computing for their continued computational support. We wish to acknowledge the use of the EPSRC funded Chemical Database Service at Daresbury (“The United Kingdom Chemical Database Service”, Fletcher, D. A.; McMeeking, R. F.; Parkin, D. J. Chem. Inf. Comput. Sci. 1996, 36, 746–749). We are grateful to Prof. Isabel Rozas for her comments.

Funding

The research was financially supported by the Spanish Ministerio de Ciencia, Innovación y Universidades (Projects PGC2018-094644-B-C22) and Dirección General de Investigación e Innovación de la Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM). This research was funded by Science Foundation of Ireland (SFI), grant number 18/SIRG/5517.

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Authors and Affiliations

  1. School of Chemistry, Trinity Biomedical Sciences Institute, Trinity College, Dublin, 152-160 Pearse St., Dublin 2, Ireland

    Cristina Trujillo

  2. Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland & School of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland

    Goar Sánchez-Sanz

  3. Instituto de Química Médica,, CSIC, Juan de la Cierva, 3, 28006, Madrid, Spain

    José Elguero & Ibon Alkorta

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  1. Cristina Trujillo
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Trujillo, C., Sánchez-Sanz, G., Elguero, J. et al. The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3. Struct Chem 31, 1909–1918 (2020). https://doi.org/10.1007/s11224-020-01590-0

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