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Molecules 2018, 23(7), 1770; https://doi.org/10.3390/molecules23071770

Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study

Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain
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Academic Editor: Steve Scheiner
Received: 3 July 2018 / Revised: 15 July 2018 / Accepted: 15 July 2018 / Published: 19 July 2018
(This article belongs to the Special Issue Tetrel Bonds)
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Abstract

In this manuscript, we combined DFT calculations (PBE0-D3/def2-TZVP level of theory) and a Cambridge Structural Database (CSD) survey to evaluate the ability of perchlorinated cyclopenta- and cyclohexatetrelanes in establishing tetrel bonding interactions. For this purpose, we used Tr5Cl10 and Tr6Cl12 (Tr = Si and Ge) and HCN, HF, OH and Cl as electron donor entities. Furthermore, we performed an Atoms in Molecules (AIM) analysis to further describe and characterize the interactions studied herein. A survey of crystal structures in the CSD reveals that close contacts between Si and lone-pair-possessing atoms are quite common and oriented along the extension of the covalent bond formed by the silicon with the halogen atom. View Full-Text
Keywords: tetrel bonding interactions; CSD search; DFT calculations; AIM analysis tetrel bonding interactions; CSD search; DFT calculations; AIM analysis
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Bauzá, A.; Frontera, A. Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study. Molecules 2018, 23, 1770.

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