dc.contributor.author |
García Cuesta, Inmaculada |
|
dc.contributor.author |
Soriano Jartín, R. |
|
dc.contributor.author |
Sánchez de Merás, Alfredo |
|
dc.contributor.author |
Lazzeretti, P. |
|
dc.date.accessioned |
2010-07-28T11:45:22Z |
|
dc.date.available |
2010-07-28T11:45:22Z |
|
dc.date.issued |
2004 |
|
dc.identifier.uri |
http://hdl.handle.net/10550/16697 |
|
dc.language.iso |
en |
en |
dc.relation |
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000120000014006542000001&idtype=cvips&prog=normal&doi=10.1063/1.1650326 |
en |
dc.source |
GARCÍA CUESTA, I. ; SORIANO JARTÍN, R. ; SÁNCHEZ DE MERÁS, A. ; LAZZERETTI, P. Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers. En: Journal of Chemical Physics, 2004, vol. 120, no. 14 |
en |
dc.subject |
Magnetic Susceptibility ; Current Density ; Nuclear Screening ; Isomerism ; HF Calculations ; Ab Initio Calculations ; Magnetic Fields ; Magnetic Anisotropy ; Organic Compounds |
en |
dc.title |
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers |
en |
dc.type |
info:eu-repo/semantics/article |
en |
dc.type |
info:eu-repo/semantics/publishedVersion |
en |
dc.subject.unesco |
UNESCO::FÍSICA::Química física |
en |
dc.identifier.doi |
10.1063/1.1650326 |
en |
dc.description.abstractenglish |
Magnetic susceptibility and nuclear magnetic shielding at the nuclei of bis-heteropentalenes formed by two furan units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been computed by several approximated techniques and a large Gaussian basis set to achieve near Hartree–Fock estimates. Ab initio models of the ring currents induced by a magnetic field normal to the molecular plane were obtained for the three isomeric systems of higher symmetry, showing that the π electrons give rise to intense diamagnetic circulation. The π currents are responsible for enhanced magnetic anisotropy and strong out-of-plane proton deshielding. The theoretical findings are used to build up a “diatropicity matrix” for two fused five-membered heterocyclic systems. |
en |
dc.description.private |
Inmaculada.Garcia-Cuesta@uv.es ; Alfredo.Sanchez@uv.es |
en |
dc.identifier.idgrec |
015464 |
en |