Abstract
Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atoms of complexes analysed interact through their σ-holes with nitrogen or arsenic Lewis base centres; these interactions correspond to the Z…N/As bond paths according to the QTAIM approach. The QTAIM and NBO results show that these interactions are relatively strong and they possess numerous characteristics of covalent bonds. The theoretical analysis is supported by the discussion on crystal structures which are characterized by the same type interactions.
Highlights
Various Lewis acid–Lewis base interactions play a key role in different chemical reactions and biological processes [1,2,3]
The most often investigated hydrogen bond is crucial in numerous such processes [4,5,6,7] but there are other significant interactions; for example, tetrel bond, which may be defined as an interaction between the Group 14 element acting as the Lewis acid centre and a region that is rich of the electron density by a lone electron pair, π-electron system, etc. [8,9,10,11,12]
This weak interaction is accompanied by the absence of the deformation being the interaction is accompanied by the absence of the deformation being the result of complexation, i.e., result of complexation, i.e., the Edef is equal to zero
Summary
Various Lewis acid–Lewis base interactions play a key role in different chemical reactions and biological processes [1,2,3]. The coordination of tin and lead centres was discussed and it was found that these centres may be classified as pentavalent or even hexavalent ones [22] This is why it is interesting to analyse if such a situation of covalent in nature interactions occurs for lighter Group 14 elements: carbon, silicon and germanium. GeCl4 arrangement was found in the crystal structure where the germanium centre is involved in the interaction with two arsenic atoms; it may be considered as the hexacoordinated centre This is why the GeF4 –AsH3 and GeF4 –(AsH3 ) complexes are analysed here, since in these species the interactions of germanium with halogen and arsenic centres mimic the interactions existing in the above-mentioned crystal structure
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