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Photoelectron spectra of molecules. II. Carboxylic acids and their esters
Author(s) -
Mölder U.,
Koppel I.,
Burk P.,
Pikver R.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:3<303::aid-qua9>3.0.co;2-#
Subject(s) - chemistry , molecule , carboxylic acid , spectral line , computational chemistry , organic chemistry , physics , quantum mechanics
He I photoelectron (PE) spectra of four carboxylic acids and five esters are measured. Semiempirical and ab initio quantum chemical calculations are used for the interpretation of the spectra. The complex approach which uses empirically established relationships (the dependence of valence electron ionization energies on proton affinities in the gas phase, on the core level ionization energies, and on the structure) was developed. © 1997 John Wiley & Sons, Inc.