Jump to main content
Jump to site search

Issue 2, 2011
Previous Article Next Article

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

Author affiliations

Abstract

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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 12 Apr 2010, accepted on 22 Sep 2010 and first published on 29 Oct 2010


Article type: Paper
DOI: 10.1039/C0CP00199F
Citation: Phys. Chem. Chem. Phys., 2011,13, 674-683
  •   Request permissions

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

    F. Blanco, I. Alkorta, I. Rozas, M. Solimannejad and J. Elguero, Phys. Chem. Chem. Phys., 2011, 13, 674
    DOI: 10.1039/C0CP00199F

Search articles by author

Spotlight

Advertisements