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Photoelectron spectra and gas phase tautomerism of some pyrazolones (1984)

Kluge, Gert ; Kania, Gabriele ; Achenbach, Frank ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 237-248

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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).

Additional Material: 6 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560260725

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