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Photoelectron spectra of the isomers of methoxypyridine
Author(s) -
Dunne Simon J.,
Summers Lindsay A.,
von NagyFelsobuki Ellak I.
Publication year - 1993
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210280409
Subject(s) - spectral line , x ray photoelectron spectroscopy , chemistry , analytical chemistry (journal) , organic chemistry , chemical engineering , physics , engineering , astronomy
Abstract The He I photoelectron spectra of 2‐, 3‐ and 4‐methoxypyridine are reported and interpreted in terms of a composite‐molecule model and ΔSCF/MP ionization energies. For pyridine, this ab initio method correctly locates the nitrogen lone‐pair molecular orbital with respect to experiment and shows quantitatively the importance of incorporating both correlation and relaxation effects. Comparison of experimental and ab initio ionization energies of the methoxypyridines with the semi‐empirical HAM/3 method further substantiates the utility of HAM/3 for the interpretation of photoelectron spectra.