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| Título: | A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecules |
Autor: | Blanco, Fernando CSIC; Alkorta, Ibon CSIC ORCID ; Rozas, Isabel; Solimannejad, Mohammad; Elguero, José CSIC ORCID | Fecha de publicación: | 2011 | Editor: | Royal Society of Chemistry (UK) | Citación: | Physical Chemistry Chemical Physics 13(2): 674-683 (2011) | Resumen: | 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 | Versión del editor: | http://dx.doi.org/10.1039/C0CP00199F | URI: | http://hdl.handle.net/10261/46938 | DOI: | 10.1039/C0CP00199F | ISSN: | 1463-9076 | E-ISSN: | 1463-9084 |
| Aparece en las colecciones: | (IQM) Artículos |
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