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Updated: Jun 7, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
A theoretical study of the interactions of NF(3) with neutral ambidentate electron donor and acceptor molecules
Fernando Blanco1, Ibon Alkorta, Isabel Rozas
1School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland. blancof@tcd.ie
Abstract:
A theoretical study of the complexes (dimers and trimers) formed between nitrogen trifluoride (NF(3)) and the ambidentate electron donor/acceptor systems HF, FCl, HCN, and HNC has been carried out using DFT [M05-2x/6-311++G(d,p)] and ab initio methods [(MP2/6-311++G(d,p) and MP2/aug-cc-pVTZ)]. Due to its structure, the NF(3) molecule can interact with both electron acceptors and electron donors through its N and F atoms. Thus, five minimum energy structures have been located for the dimers and four minima structures have been studied for the trimer complexes. New σ-hole bonding complexes have been located.
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