SCHEDULED MAINTENANCE
Comparison of tetrel bonds and halogen bonds in complexes of DMSO with ZF3X (Z = C and Si; X = halogen)†
Abstract
A theoretical study of the complexes formed by dimethylsulfoxide (DMSO) with ZF3X (Z = C and Si; X = halogen) has been performed at the MP2/aug-cc-pVTZ level. Three local minima were found on the potential surface of complex DMSO–ZF3X, forming tetrel bonds and halogen bonds with O⋯Z and O⋯X contacts, respectively. The halogen-bonded complexes are more stable for CF3X than for SiF3X with an exception of CF4, on the contrary, the tetrel-bonded complexes DMSO–SiF3X are more stable than the analogues DMSO–CF3X. The strength of the tetrel bonds in DMSO–CF3X has a small dependence on the nature of the halogen atom, and DMSO–SiF3X has an abnormal dependence on it. Surprisingly, the tetrel bond in DMSO–SiF3X is stronger than that with an anion as the electron donor, exhibiting a partially covalent bond nature. A red shift was observed for the S![[double bond, length as m-dash]](https://www.rsc.org/images/entities/char_e001.gif)
O stretch vibration in most complexes, particularly in the tetrel-bonded complexes of DMSO–SiF3X. The Z–X stretch vibration exhibits a red shift in the tetrel bond but an irregular shift in the halogen bond.
- This article is part of the themed collection: 1st International Conference on Noncovalent Interactions
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