Abstract
Hexagonal trimers, (QH) 3, formed from the monomers QH=(NH 3, H 2O, and HF) are investigated by ab initio quantum chemical geometry optimizations. All trimers have three hydrogen bonds, which decrease in length as the electronegativity of Q increases. The structures of the cations, ( QH) 3 +, are also determined. The hexagonal structure of the trimers is absent in the cations, which have two hydrogen bonds of shorter length than found in the trimer. The length of the hydrogen bonds in the cations decrease with increasing electronegativity of Q. The structures of the cations may be described as open chain complexes of the form Q–[HQH] +–QH.
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