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Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+

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Abstract

A theoretical study of a sandwich compound with a metal monolayer sheet between two aromatic ligands is presented. A full geometry optimization of the [Au3Cl3Tr2]2+ (1) compound, which is a triangular gold(I) monolayer sheet capped by chlorines and bounded to two cycloheptatrienyl (Tr) ligands was carried out using perturbation theory at the MP2 computational level and DFT. Compound (1) is in agreement with the 18–electron rule, the bonding nature in the complex may be interpreted from the donation interaction coming from the Tr rings to the Au array, and from the back-donation from the latter to the former. NICS calculations show a strong aromatic character in the gold monolayer sheet and Tr ligands; calculations done with HOMA, also report the same aromatic behavior on the cycloheptatrienyl fragments giving us an insight on the stability of (1). The Au –Au bond lengths indicate that an intramolecular aurophilic interaction among the Au(I) cations plays an important role in the bonding of the central metal sheet.

(a) Ground state geometry of complex 1; (b) Top view of compound 1 and Wiberg bond orders computed with the MP2/B1 computational method; (c) Lateral view of compound 1 and NICS values calculated with the MP2/B1 method; the values in parenthesis were obtained at the VWN/TZP level

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Acknowledgements

The authors wish to thank the Impulsa Project, PUNTA, PAEP-UNAM, PAPIIT-IN107807 and DGSCA – UNAM for providing computing time. J. Muñiz acknowledges the financial support of the Consejo Nacional de Ciencia y Tecnología (CONACyT), under fellowship No. 180250.

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Authors and Affiliations

  1. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70–360, México, México DF, 04510, México

    Jesús Muñiz, Luis Enrique Sansores, Ana Martínez & Roberto Salcedo

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  1. Jesús Muñiz
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  2. Luis Enrique Sansores
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  3. Ana Martínez
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  4. Roberto Salcedo
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Correspondence to Jesús Muñiz.

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Muñiz, J., Enrique Sansores, L., Martínez, A. et al. Theoretical study of the novel sandwich compound [Au3Cl3Tr2]2+ . J Mol Model 14, 417–425 (2008). https://doi.org/10.1007/s00894-008-0288-x

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  • DOI: https://doi.org/10.1007/s00894-008-0288-x

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