Tetrel Bonds with π-Electrons Acting as Lewis Bases-Theoretical Results and Experimental Evidences

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Sławomir J Grabowski

Abstract

MP2/aug-cc-pVTZ calculations were carried out for the ZFH₃-B complexes (Z = C, Si, Ge, Sn and Pb; B = C₂H₂, C₂H₄, C₆H₆ and C₅H₅⁻; relativistic effects were taken into account for Ge, Sn and Pb elements). These calculations are supported by other approaches; the decomposition of the energy of interaction, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) method. The results show that tetrel bonds with π-electrons as Lewis bases are classified as Z···C links between single centers (C is an atom of the π-electron system) or as Z···π interactions where F‒Z bond is directed to the mid-point (or nearly so) of the CC bond of the Lewis base. The analogous systems with Z···C/π interactions were found in the Cambridge Structural Database (CSD). It was found that the strength of interaction increases with the increase of the atomic number of the tetrel element and that for heavier tetrel elements the ZFH₃ tetrahedral structure is more deformed towards the structure with the planar ZH₃ fragment. The results of calculations show that the tetrel bond is sometimes accompanied by the Z-H···C hydrogen bond or even sometimes the ZFH₃-B complexes are linked only by the hydrogen bond interaction.

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Citations

Jun 13, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wiktor ZierkiewiczSteve Scheiner
Sep 18, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mariusz MichalczykSteve Scheiner
Jan 24, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wiktor ZierkiewiczSteve Scheiner
May 11, 2019·Physical Chemistry Chemical Physics : PCCP·Rafał WysokińskiSteve Scheiner
Sep 25, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mariusz MichalczykSteve Scheiner
Mar 22, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ekaterina BartashevichVladimir Tsirelson
Aug 7, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jia Lu, Steve Scheiner
Aug 7, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Ghodrat MahmoudiDamir A Safin
Oct 18, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mehdi D Esrafili, Parisasadat Mousavian
Oct 18, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Kinga JóźwiakAleksander Filarowski
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Nandan KumarG Narahari Sastry

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Methods Mentioned

BETA
BSSE

Software Mentioned

ADF2013
QTAIM
CSD
AIMAll
Gaussian16

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