A theoretical study of the interactions of NF(3) with neutral ambidentate electron donor and acceptor molecules |
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Authors: | Blanco Fernando Alkorta Ibon Rozas Isabel Solimannejad Mohammad Elguero José |
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Affiliation: | School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland. blancof@tcd.ie |
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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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