Unusually large scalar coupling between geminal protons in saturated pyrimidine

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dc.contributor.authorMazzola, Eugene P.
dc.contributor.authorGutierrez, Osvaldo
dc.contributor.authorFraenkel, Gideon A.
dc.contributor.authorChow, Albert
dc.contributor.authorDoyle, Michael P.
dc.contributor.authorMandler, Michael D.
dc.contributor.authorDykstra, Ryan
dc.contributor.authorGarg, Deeya
dc.contributor.authorRidge, Clark D.
dc.date.accessioned2021-12-07T23:47:51Z
dc.date.available2021-12-07T23:47:51Z
dc.date.issued2018-04-29
dc.description.abstractAn unusually large geminal coupling has been observed in a stereochemically rigid system that permits a favorable coupling alignment between the methylene protons and an adjacent carbon-carbon double bond. Such couplings have been found to depend on both the alignment of a line connecting the geminal hydrogens and the nodal plane of the adjacent double bond, and the orientation of lone-pair electrons on adjacent heteroatoms. Electron withdrawal from symmetrical bonding orbitals results in more slightly positive geminal coupling constants while that from antisymmetrical bonding orbitals produces more negative coupling constants, which has been found to be very large in certain rigid systems.en_US
dc.description.departmentChemistryen_US
dc.identifier.issn1552-5023
dc.identifier.urihttps://hdl.handle.net/20.500.12588/770
dc.language.isoen_USen_US
dc.publisherWileyen_US
dc.relation.ispartofseriesConcepts in Magnetic Resonance Part A;Volume 45A, Issue 6
dc.subject1H-1H geminal couplingsen_US
dc.subjectspn hybridizationen_US
dc.subjectdensity functional theory calculationsen_US
dc.subjectdouble-bond nodal planen_US
dc.subjecthybridizationen_US
dc.subjecttetrahydropyrimidinesen_US
dc.titleUnusually large scalar coupling between geminal protons in saturated pyrimidineen_US
dc.typeArticleen_US

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