Zeitschriftenartikel:
V. Delchev, H. Mikosch:
"Gas Phase Ionization of 1,3-Propanediale Tautomeric Forms, a Theoretical Study";
Russ. J. Struct. Chem.,
46
(2005),
3;
S. 422
- 429.
Kurzfassung englisch:
Two stable 1,3-propanedial tautomers and three their anions have been studied theoretically at MP2 and DFT levels of theory. The energies, structural parameters, ionization potentials, and vibration frequencies have been calculated at the two theoretical levels in order to compare the accuracy of the methods used. The ionization potential of the end form of 1,3-propanedial enol form was estimated to be 752 kJ mol−1; the first and second potentials of the diketo form of 1,3-propanedial are 661 and 1239 kJ mol−1, respectively.
Schlagworte:
Ab initio calculations - gas phase - ionization - 1,3-propanedial
"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s10947-006-0118-x
Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.