Liebing Phil, Pitts Cody Ross, Reimann Marc, Trapp Nils, Rombach David, Bornemann Dustin, Kaupp Martin, Togni Antonio
Institut für Chemie, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany.
Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology, ETH Zurich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland.
Chemistry. 2021 Apr 1;27(19):6086-6093. doi: 10.1002/chem.202100163. Epub 2021 Mar 3.
The analysis of crystal structures of SF - or SF -containing molecules revealed that these groups are often surrounded by hydrogen or other fluorine atoms. Even though fluorine prefers F⋅⋅⋅H over F⋅⋅⋅F contacts, the latter appeared to be important in many compounds. In a significant number of datasets, the closest F⋅⋅⋅F contacts are below 95 % of the van der Waals distance of two F atoms. Moreover, a number of repeating structural motifs formed by contacts between SF groups was identified, including different supramolecular dimers and infinite chains. Among SF -containing molecules, the study focused on SF Cl compounds, including the first solid-state structure analyses of these reactive species. Additionally, electrostatic potential surfaces of a series of Ph-SF derivatives were calculated, pointing out the substituent influence on the ability of F⋅⋅⋅X contact formation (X=F or other electronegative atom). Interaction energies were calculated for different dimeric arrangements of Ph-SF , which were extracted from experimental crystal structure determinations.
对含SF或含SF分子的晶体结构分析表明，这些基团周围常常环绕着氢原子或其他氟原子。尽管氟更倾向于形成F⋅⋅⋅H而非F⋅⋅⋅F接触，但后者在许多化合物中似乎也很重要。在大量数据集中，最近的F⋅⋅⋅F接触距离低于两个F原子范德华距离的95%。此外，还确定了由SF基团之间的接触形成的一些重复结构 motif，包括不同的超分子二聚体和无限链。在含SF分子中，该研究聚焦于SF Cl化合物，包括对这些活性物种的首次固态结构分析。此外，还计算了一系列Ph-SF衍生物的静电势表面，指出了取代基对F⋅⋅⋅X接触形成能力（X = F或其他电负性原子）的影响。针对从实验晶体结构测定中提取的Ph-SF的不同二聚体排列计算了相互作用能。
