dc.creator | Ghiviriga, I | |
dc.creator | Zhang, LH | |
dc.creator | Martinez, H | |
dc.creator | Contreras, RH | |
dc.creator | Tormena, CF | |
dc.creator | Nodin, L | |
dc.creator | Dolbier, WR | |
dc.date | 2011 | |
dc.date | MAR | |
dc.date | 2014-07-30T17:34:20Z | |
dc.date | 2015-11-26T17:28:52Z | |
dc.date | 2014-07-30T17:34:20Z | |
dc.date | 2015-11-26T17:28:52Z | |
dc.date.accessioned | 2018-03-29T00:15:56Z | |
dc.date.available | 2018-03-29T00:15:56Z | |
dc.identifier | Magnetic Resonance In Chemistry. Wiley-blackwell, v. 49, n. 3, n. 93, n. 105, 2011. | |
dc.identifier | 0749-1581 | |
dc.identifier | WOS:000287890600001 | |
dc.identifier | 10.1002/mrc.2713 | |
dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/66629 | |
dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/66629 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1285153 | |
dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description | In the process of studying the chemistry of perfluoro[2.2]paracyclophanes (PFPCs), a novel class of compounds, it became necessary to identify some disubstituted products. To achieve this goal, we characterize in this work some monosubstituted PFPCs, identifying their F-19-F-19 coupling patterns, and establishing a methodology for the assignment of their F-19 chemical shifts. The pattern of coupling constants indicates a skewed geometry in which the upper deck moves towards or away from the substituent, depending on the substituent electron-donor character and size. Quantum chemical calculations, performed at the HF/6-311 + G(d,p)//B3LYP/EPR-III level of theory, confirmed the conformations inferred from coupling constants and reproduced well the values of the couplings. Transmission mechanisms for the FC term of four- and five-bond F-19-F-19 couplings are discussed in detail. Understanding the conformational preferences of PFPCs and how they are reflected by the coupling constants facilitates the assignment of F-19 chemical shifts in monosubstituted PFPCs and the identification of the disubstituted products. Copyright (C) 2011 John Wiley & Sons, Ltd. | |
dc.description | 49 | |
dc.description | 3 | |
dc.description | 93 | |
dc.description | 105 | |
dc.description | CONICET [5119/05] | |
dc.description | UBACYT [X-047] | |
dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description | CONICET [5119/05] | |
dc.description | UBACYT [X-047] | |
dc.description | FAPESP [06/03980-2, 08/06282-0] | |
dc.language | en | |
dc.publisher | Wiley-blackwell | |
dc.publisher | Malden | |
dc.publisher | EUA | |
dc.relation | Magnetic Resonance In Chemistry | |
dc.relation | Magn. Reson. Chem. | |
dc.rights | fechado | |
dc.rights | http://olabout.wiley.com/WileyCDA/Section/id-406071.html | |
dc.source | Web of Science | |
dc.subject | NMR | |
dc.subject | F-19-F-19 couplings | |
dc.subject | F-19 chemical shifts | |
dc.subject | perfluoro[2.2]paracyclophane | |
dc.subject | paracyclophane | |
dc.subject | conformation | |
dc.subject | FCCP-CMO | |
dc.subject | Fermi hole | |
dc.subject | through-space | |
dc.subject | Polarization Propagator Analysis | |
dc.subject | Through-space Transmission | |
dc.subject | Nonbonded Interactions | |
dc.subject | Molecular-orbitals | |
dc.subject | Angular-dependence | |
dc.subject | Scalar Couplings | |
dc.subject | Lone Pairs | |
dc.subject | Spin | |
dc.subject | Mechanisms | |
dc.subject | Bond | |
dc.title | F-19 chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes | |
dc.type | Artículos de revistas | |