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Theoretical studies of conjugation and substituent effect on intramolecular proton transfer in the ground and excited states

✍ Scribed by Ping G. Yi; Yong H. Liang


Book ID
108088711
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
283 KB
Volume
322
Category
Article
ISSN
0301-0104

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Theoretical characterization of intramol
✍ ForοΏ½s, Marta; Duran, Miquel; SolοΏ½, Miquel; Adamowicz, Ludwik πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 511 KB

Several theoretical methods are employed to characterize the intramolecular proton transfer in the ground state and in the lowest-lying 3 nΟ€ \* and 3 ππ \* excited states of 1-amino-3-propenal. The geometrical parameters, the relative energy of the two tautomeric forms, the energy barrier for the pr