Abstract
We theoretically study chalcogen bonds involving SF2 and SFH, each paired with various unsaturated hydrocarbons ethyne, ethene, 1,3-butadiene, and benzene. The binding energies are calculated at theory level MP2, M06-2X-D3 and CCSD(T)/CBS, respectively. Geometry structure, binding energies, interaction type and strength are studied comparatively. SFH engages in a stronger chalcogen bond than does SF2 for all systems, which indicates that SFH is a stronger electron acceptor than SF2. Two kinds of energetic effects are observed, SF2···cis-butadiene complex contain the strongest chalcogen bond among all the SF2···π complexes, which is attributed to the energetic effect of two S···π interactions. For SFH···π complexes, the strongest interaction is formed between SFH and C6H6, which can be explained by the synergistic effects of the S···π and SH···π interaction. The largest charge transfer arises from the occupied CC bonding orbital to the σ*(SF) antibonding orbital. The quantity is considerably larger for SFH than for SF2.
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