Exchange of Cl+ between lone-pair donors and p-donors: a computational study
The chemistry of mono-adducts ([Cl-X]+) between Cl+ and a Lewis base (X = NH3, H2O, HF, PH3, H2S or HCl) has been investigated using ab initio molecular orbital calculations at the G2 level. The reactions of such mono-adducts with additional Lewis bases (Y) are found to give [Y-Cl]+ plus X, generally without an intermediate barrier, via a bis-adduct [Y-Cl-X]+. The binding energies of the bis-adduct and the reaction energies are related to the donor properties of the Lewis bases. The reactions...[Show more]
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|Source:||European Journal of Mass Spectrometry|
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