Theoretical Study of Complexes and Fluoride Cation Transfer between N2F+ and Electron Donors

IBON ALKORTA; MOHAMMAD SOLIMANNEJAD; PATRICIO PROVASI; JOSE ELGUER

JOURNAL OF PHYSICAL CHEMISTRY A

American Chemical Society

Año: 2007 vol. 111 p. 7154 - 7161

1089-5639

A theoretical study of the complexes formed by the N2F cation (fluorodiazonium ion) and a series of small molecules containing nitrogen atoms have been carried out at the MP2 computational level. In addition, fluorine transfer has been studied. The electron density, NMR shielding and indirect coupling constants of the complexes have been evaluated. The covalent or halogen bonding characteristics of the NâââF interactions observed in the complexes are defined by the interatomic distance. It has been determined that the limiting value is 1.6 Å.