ANAL ISIS DE LA TRANSMISION DEL ACOPLAMIENTO DE SPIN NUCLEAR N-F EN LA 2-FLUOR PIRIDINA

GUSTAVO A. AUCAR; SUSANA B. GOMEZ; RUBÉN H. CONTRERAS

FACENA

FACULTAD DE CIENCIAS EXACTAS Y NATURALES Y AGRIMENSURA, UNIVERSIDAD NACIONAL DEL NORDESTE

Lugar: Corrientes; Año: 1990 vol. 8 p. 147 - 156

0325-4216

It was studied indirect spin coupling mechanism of 2J(NF) with CLOPPA and IPPP (Contribution of Localized Orbitals from Polarization Propagator Approach and Inner Projection of Polarization Propagator respectively) methods for the title compound. The principal "coupling pathways" for Through-Bond (TB) and Through-Space (TS) transmissions are presented. It is notm that the C-F antibonding localized molecular orbital is the most important one. It was encountered too that TB transmisswn of that spin information is the principal one and that only one lone-pair of Fatom, of type s, is important in this coupling. These results are unexpected from earlier works.