On the capriciousness of the FCCF Karplus curve

Serdar Kurtkaya, Verónica Barone, Juan E. Peralta, Rubén H. Contreras, James P. Snyder

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Numerous well-behaved Karplus curves correlating dihedral angle (φ) 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 φ/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.

Original languageEnglish
Pages (from-to)9702-9703
Number of pages2
JournalJournal of the American Chemical Society
Volume124
Issue number33
DOIs
StatePublished - Aug 21 2002

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