A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules
文献信息
Fernando Blanco, Ibon Alkorta, Isabel Rozas, Mohammad Solimannejad, José Elguero
A theoretical study of the complexes (dimers and trimers) formed between nitrogen trifluoride (NF3) 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 NF3 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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Physical Chemistry Chemical Physics

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