Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 30 April 2018 / Approved: 2 May 2018 / Online: 2 May 2018 (08:46:43 CEST)

A peer-reviewed article of this Preprint also exists.

Grabowski, S.J. Tetrel Bonds with π-Electrons Acting as Lewis Bases—Theoretical Results and Experimental Evidences. Molecules 2018, 23, 1183. Grabowski, S.J. Tetrel Bonds with π-Electrons Acting as Lewis Bases—Theoretical Results and Experimental Evidences. Molecules 2018, 23, 1183.

Journal reference: Molecules 2018, 23, 1183
DOI: 10.3390/molecules23051183

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 analogues 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.

Subject Areas

electron charge shifts; tetrel bond; hydrogen bond; π-electrons as Lewis bases; σ-hole

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