Theoretical study of complexes and fluoride cation transfer between N2F+ and electron donors.
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 N...F interactions observed in the complexes are defined by the interatomic distance. It has been determined that the limiting value is 1.6 A.
Alkorta
Ibon
I
Instituto de Química Médica (CSIC), Juan de la Cierva 3, 28006-Madrid, Spain. ibon@iqm.csic.es
Solimannejad
Mohammad
M
Provasi
Patricio
P
Elguero
Jose
J
D000465:Algorithms; D002412:Cations; D003979:Diazonium Compounds / Q000737:chemistry; D004583:Electrons; D004735:Energy Transfer; D005459:Fluorides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry*
D002412:Cations; D003979:Diazonium Compounds; D009584:Nitrogen; D005459:Fluorides