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Photoelectron spectra and gas phase tautomerism of some pyrazolones
Author(s) -
Kluge Gert,
Kania Gabriele,
Achenbach Frank,
Wilde Horst,
Novak Igor,
Klasinc Leo
Publication year - 1984
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/qua.560260725
Subject(s) - tautomer , pyrazolones , chemistry , spectral line , gas phase , phase (matter) , x ray photoelectron spectroscopy , molecular orbital , allowance (engineering) , computational chemistry , crystallography , stereochemistry , organic chemistry , molecule , nuclear magnetic resonance , physics , quantum mechanics , mechanical engineering , engineering
The HeI photoelectron ( PE ) spectra of six 4‐substitued 3‐methyl‐1‐phenylpyrazolin‐5‐ones and the unsubstituted parent compound were measured. The interpretation of the low‐energy region of these spectra is attempted on the basis of HAM /3 molecular orbital calculations, making allowance for different tautomeric forms of the compounds. The results indicate preference of the CH versus the NH and/ or OH tautomer of these compounds in the gas phase at the temperatures employed (100–150°C).
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