The enhancing effects of molecule X (X = PH2Cl,SHCl, ClCl) on chalcogen–chalcogen interactions in cyclic trimers Y···Y···X (Y = SHCl,SeHCl) |
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| Authors: | Lixin Mo Yanli Zeng Xiaoyan Li Lingpeng Meng |
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| Institution: | 1. College of Physics Science and Information Engineering, Hebei Normal University, Shijiazhuang, People's Republic of China;2. Huihua College, Hebei Normal University, Shijiazhuang, People's Republic of China;3. College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, People's Republic of China |
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| Abstract: | The enhancing effects of molecule X (X = PH2Cl, SHCl, ClCl) on S···S and Se···Se chalcogen–chalcogen bonds in the cyclic trimers SHCl···SHCl···X and SeHCl···SeHCl···X were investigated by calculations at the MP2/aug‐cc‐pVTZ level. When molecule X is added to the dimer SHCl···SHCl (SeHCl···SeHCl), cyclic trimers are formed. Compared with the dimer, all the cyclic trimers have shorter S···S (Se···Se) lengths, greater electron densities, negative three‐body interaction energies, and larger second‐order perturbation energies. These results indicate that the addition of molecule X strengthens the original S···S (Se···Se) bond. For the SHCl···SHCl···X cyclic trimers, the S···S bond is strongest in SHCl···SHCl···PH2Cl, weaker in SHCl···SHCl···SHCl, and weakest in SHCl···SHCl···ClCl. This same trend is observed for the Se···Se bond in SeHCl···SeHCl···X. This means that PH2Cl provides the greatest enhancement to the S···S (Se···Se) interaction. |
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| Keywords: | chalcogen– chalcogen interaction cooperativity cyclic trimer σ ‐hole interaction molecular electrostatic potential |
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