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

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Antonio Bauzá, Antonio Frontera

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.

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Citations

Jan 24, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wiktor ZierkiewiczSteve Scheiner
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Ivana S ĐorđevićGoran V Janjić
Oct 18, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mehdi D Esrafili, Parisasadat Mousavian
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Nandan KumarG Narahari Sastry
Nov 9, 2018·Inorganic Chemistry·Matthew T FrohlichPhilip Boudjouk
Jul 25, 2019·The Journal of Physical Chemistry. a·Ibon AlkortaManuel Yáñez

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Software Mentioned

DUDSUS
AIMAll
CSD
TURBOMOLE
TK Gristmill
Gaussian

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