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The halogen-bonded complexes between F3CCl and ammonia and their methylated and chlorinated derivatives are investigated by ab initio CCSD(T) and density functional BLYP-D3 methods. The interaction energies (ΔE) calculated at the CCSD(T)/cc-pVTZ level range between – 0.90 and – 2.57 kcal mol−1. In all the complexes studied, the AIM analysis has revealed the presence of only one attractive interaction...
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