Nuclear Spin-Spin Coupling via Nonbonded Interactions. 8.1 The Distance Dependence of Through-Space Fluorine-Fluorine Coupling

…, LE Fredenburgh, MM Ramanjulu…

Index: Mallory, Frank B.; Mallory, Clelia W.; Butler, Kelly E.; Lewis, Mary Beth; Xia, Angell Qian; Luzik Jr., Eddie D.; Fredenburgh, Laura E.; Ramanjulu, Mercy M.; Van, Que N.; Francl, Michelle M.; Freed, Dana A.; Wray, Chandra C.; Hann, Christine; Nerz-Stormes, Maryellen; Carroll, Patrick J.; Chirlian, Lisa E. Journal of the American Chemical Society, 2000 , vol. 122, # 17 p. 4108 - 4116

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Citation Number: 96

Abstract

The 19F19F nuclear spin-spin coupling constants J FF for a set of eighteen compounds related structurally to 1, 8-difluoronaphthalene were measured by 19F NMR spectroscopy. The FF distances d FF in these compounds were determined by ab initio 3-21G* molecular orbital calculations. Consistent with the lone-pair overlap theory of the origins of through- space 19F19F coupling, an exponential relationship is found between J FF and d FF ( ...