Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers
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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers

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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers

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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

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