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A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules

AuthorsBlanco, Fernando; Alkorta, Ibon ; Rozas, Isabel; Solimannejad, Mohammad; Elguero, José
Issue Date2011
PublisherRoyal Society of Chemistry
CitationPhysical Chemistry Chemical Physics 13(2): 674-683 (2011)
AbstractA 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
Publisher version (URL)http://dx.doi.org/10.1039/C0CP00199F
Appears in Collections:(IQM) Artículos
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