| On the capriciousness of the FCCF Karplus curve. | |
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MedLine Citation:
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PMID: 12175217 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Numerous well-behaved Karplus curves correlating dihedral angle (phi) and NMR coupling constants (3JXY) exist for X-C-Z-Y fragments with X or Y = H, C, F, and P. Absent is the enigmatic F-C-C-F moiety. By calculating the four Ramsey contributions to 3JFF for F-CH2-CH2-F, a pleasing phi/3JFF curve with both positive and negative regions arises. Unlike the H-C-C-H curve, F-C-C-F is PSO vs FC dominated. The latter and the F lone electron pairs cause both the negative J values and the substituent-induced J-leveling effect. |
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Authors:
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Serdar Kurtkaya; Verónica Barone; Juan E Peralta; Rubén H Contreras; James P Snyder |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of the American Chemical Society Volume: 124 ISSN: 0002-7863 ISO Abbreviation: J. Am. Chem. Soc. Publication Date: 2002 Aug |
Date Detail:
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Created Date: 2002-08-14 Completed Date: 2002-10-22 Revised Date: 2008-01-17 |
Medline Journal Info:
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Nlm Unique ID: 7503056 Medline TA: J Am Chem Soc Country: United States |
Other Details:
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Languages: eng Pagination: 9702-3 Citation Subset: - |
Affiliation:
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Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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