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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02386naa a2200337 4500 | |
| 001 | oai:DiVA.org:uu-220989 | |
| 003 | SwePub | |
| 008 | 140324s2014 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-2209892 URI |
| 024 | 7 | a https://doi.org/10.1021/jo402702m2 DOI |
| 040 | a (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Duarte, Fernandau Uppsala universitet,Beräknings- och systembiologi4 aut0 (Swepub:uu)ferdu230 |
| 245 | 1 0 | a Concerted or Stepwise :b How Much Do Free-Energy Landscapes Tell Us about the Mechanisms of Elimination Reactions? |
| 264 | c 2014-01-24 | |
| 264 | 1 | b American Chemical Society (ACS),c 2014 |
| 338 | a electronic2 rdacarrier | |
| 520 | a The base-catalyzed dehydration of benzene cis-1,2-dihydrodiols is driven by formation of an aromatic product as well as intermediates potentially stabilized by hyperaromaticity. Experiments exhibit surprising shifts in isotope effects, indicating an unusual mechanistic balance on the E2-E1cB continuum. In this study, both land 2-dimensional free energy surfaces are generated for these compounds with various substituents, using density functional theory and a mixed implicit/explicit solvation model. The computational data help unravel hidden intermediates along the reaction coordinate and provide a novel conceptual framework for distinguishing between competing pathways in this and any other system with borderline reaction mechanisms. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng |
| 700 | 1 | a Gronert, Scott4 aut |
| 700 | 1 | a Kamerlin, Shina Caroline Lynnu Uppsala universitet,Beräknings- och systembiologi4 aut0 (Swepub:uu)lynka392 |
| 710 | 2 | a Uppsala universitetb Beräknings- och systembiologi4 org |
| 773 | 0 | t Journal of Organic Chemistryd : American Chemical Society (ACS)g 79:3, s. 1280-1288q 79:3<1280-1288x 0022-3263x 1520-6904 |
| 856 | 4 | u https://uu.diva-portal.org/smash/get/diva2:707680/FULLTEXT01.pdfx primaryx Raw objecty fulltext:postprint |
| 856 | 4 | u https://doi.org/10.1021/jo402702m |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-220989 |
| 856 | 4 8 | u https://doi.org/10.1021/jo402702m |
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