A theoretical study of the interactions of NF(3) with neutral ambidentate electron donor and acceptor molecules.

@article{Blanco2011ATS,
  title={A theoretical study of the interactions of NF(3) with neutral ambidentate electron donor and acceptor molecules.},
  author={Fernando Blanco and Ibon Alkorta and Isabel Rozas and Mohammad Solimannejad and Jos{\'e} Elguero},
  journal={Physical chemistry chemical physics : PCCP},
  year={2011},
  volume={13 2},
  pages={
          674-83
        }
}
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… CONTINUE READING

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