A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule
Citation:
F. Blanco, I. Rozas, I. Alkorta, J. Elguero, A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule, Phys. Chem. Chem. Phys., 13, 2011, 674 - 683Download Item:
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
s
-hole bonding complexes have been located.
Author's Homepage:
http://people.tcd.ie/rozasiDescription:
PUBLISHED
Author: ROZAS, ISABEL
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Series/Report no:
Phys. Chem. Chem. Phys.;13;
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