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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

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