| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389260 | Chemical Physics Letters | 2007 | 8 Pages |
Abstract
The tautomerization of porphycene, which can be a concerted or a stepwise process, is studied by density-functional theory and instanton techniques. The zero-level tunneling splitting and tautomerization rate constants are calculated, and compared with gas-phase and NMR measurements, respectively. An apparent discrepancy between the two sets of experimental data are revealed and discussed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Z. Smedarchina, M.F. Shibl, O. Kühn, A. Fernández-Ramos,