Abstract
Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to investigate the anionic complexes X−:CX(FnH3−n), for X=F, Cl, and n=0–3. These complexes are stabilized by tetrel, hydrogen, and halogen bonds. Hydrogen-bonded complexes are the most stable complexes and halogen-bonded complexes are the least stable, with one exception. Charge-transfer across intermolecular bonds stabilizes all complexes, and occurs from the anion lone-pair to a σ∗ orbital of the substituted methane. EOM-CCSD spin–spin coupling constants 1tJ(X–C) across intermolecular tetrel bonds, 2hJ(C–X) across hydrogen bonds, and 1xJ(Cl–Cl) and 2xJ(C–Cl) across halogen bonds correlate with intermolecular distances.
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