Saielli, Giacomo published the artcileOne-bond 1J(15N-19F) spin-spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations, Product Details of C6H5F4NO3S, the publication is Magnetic Resonance in Chemistry (2020), 58(6), 548-558, database is CAplus and MEDLINE.
We have investigated, by means of d. functional theory protocols, the one-bond 1J(15N-19F) spin-spin coupling constants in a series of fluorinating reagents, containing the N-F bond, recently studied exptl. The results of the calculations show a very good linear relationship with the exptl. values, even though only the M06-2X(PCM)/pcJ-2//B3LYP/6-311G(d,p) level affords a very low mean absolute error. The calculations allow to analyze the various MOs contributions to the J coupling and to rationalize the observed pos. sign, corresponding to a neg. sign of the reduced spin-pin coupling constant K(N-F). Moreover, of the four Ramsey contributions, only the diamagnetic spin orbit is negligible, whereas the paramagnetic spin orbit and spin dipole terms decrease the magnitude of the Fermi contact (FC) term by an amount that goes from a min. of 35% up to more than 60% of the FC term itself. Several effects have been investigated, namely, the contribution of the long-range solvent reaction field, relativistic corrections, and conformational and vibrational effects.
Magnetic Resonance in Chemistry published new progress about 107263-95-6. 107263-95-6 belongs to pyridine-derivatives, auxiliary class Fluorination reagent, name is 1-Fluoropyridiniumtriflate, and the molecular formula is C6H5F4NO3S, Product Details of C6H5F4NO3S.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem