Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5091
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Arnaut, Luís G. | - |
dc.contributor.author | Formosinho, Sebastião J. | - |
dc.contributor.author | Barroso, Mónica | - |
dc.date.accessioned | 2008-09-01T15:03:48Z | - |
dc.date.available | 2008-09-01T15:03:48Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | Journal of Molecular Structure. 786:2-3 (2006) 207-214 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5091 | - |
dc.description.abstract | The reaction path of the interacting-state model with the Lippincott-Schroeder potential for hydrogen bonds, is used in transition-state theory calculations with the semiclassical correction for tunnelling (LS-ISM/scTST) to estimate proton and hydrogen-atom transfer rates at low temperatures. Down to 100 K, the semiclassical correction leads to semi-empirical rates and isotope effects that are in good agreement with the thermal tautomerism of porphine, and the excited-state tautomerisms of salicylideneanilines and 2-(2'-hydroxyphenyl)benzoxazole. For lower temperatures, the tunnelling corrections become extremely high and unreliable. It is shown that the permeability of an Eckart barrier fitted to the curvature of the LS-ISM reaction path leads to good estimates of these reaction rates down to 2 K. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGS-4HM82TC-1/1/4f3417d1e9b73a409dac8ef57fa0d35b | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Tunnelling | en_US |
dc.subject | Proton transfer | en_US |
dc.subject | Hydrogen atom transfer | en_US |
dc.subject | Tautomerism | en_US |
dc.title | Tunnelling in low-temperature hydrogen-atom and proton transfers | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.molstruc.2005.10.002 | - |
uc.controloAutoridade | Sim | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
crisitem.author.dept | Faculty of Sciences and Technology | - |
crisitem.author.parentdept | University of Coimbra | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-3223-4819 | - |
crisitem.author.orcid | 0000-0001-6607-0026 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file97253c3558a54b53a7d960753209b56b.pdf | 175.42 kB | Adobe PDF | View/Open |
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