| Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene. | |
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MedLine Citation:
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PMID: 18711723 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both molecules is strongly anisotropic and its out-of-plane component determines the up-field chemical shift of (13)C in nuclear magnetic resonance spectra. The pi-ring currents flowing beyond the C-skeleton in front of a probe carbon nucleus, and on remote parts of the molecular perimeter, yield positive contributions to the out-of-plane component of carbon shielding as big as approximately 10-15% of the total values. Near Hartree-Fock estimates of magnetizability and magnetic shielding at the nuclei fully consistent with the current model are reported. |
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Authors:
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Inmaculada Garíca Cuesta; Alfredo Sánchez De Merás; Stefano Pelloni; Paolo Lazzeretti |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of computational chemistry Volume: 30 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2009 Mar |
Date Detail:
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Created Date: 2009-01-26 Completed Date: 2009-02-27 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
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Languages: eng Pagination: 551-64 Citation Subset: - |
Affiliation:
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Institut de Ciència Molecular, Universitat de València, P.O. Box 22085, E-46071 València, Spain. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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