Matrix Effect on Hydrogen Bonding and Proton Transfer in Fluoropyridine - HCl Complexes

We report an extensive computational and spectroscopic study of several fluoropyridine–HCl complexes, and the parent, pyridine-HCl system. Matrix-IR spectra for pentafluoropyridine–HCl, 2,6-difluororpyridine–HCl, and 3,5-difluororpyridine–HCl in solid neon exhibit shifts for...

High Resolution Infrared Detection of O=PF in the Gas Phase

Short-lived phosphenous fluoride, 0=PF, has been made by flash pyrolysis of F2POPF2 in Ar at 1200°C and detected by gas phase IR spectroscopy. The υ1 band, υ0 = 1297.5372 cm-1 , has been studied with a resolution of 8 x 10-3 cm-1 , and about 1500 transitions have been assigned. These were fitted using a Watson-type Hamiltonian, σ = 1.5 x 10-3 cm-1 , to excited state parameters up to quartic centrifugal distortion constants. The υ2 band was located at 819.58 cm-1 . An extended set of ground state parameters was obtained by combining recently measured microwave transitions with ground state combination differences formed from υ1 transitions. The experimental results are in perfect agreement with the matrix IR spectra, mw measurements and ab initio calculations but disagree with a recently claimed low resolution detection of OPF in the gas phase.