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Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state

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Joyce, Sian A., Yates, Jonathan R., Pickard, Chris J. and Brown, Steven P. (2008) Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state. Journal of the American Chemical Society, Vol.130 (No.38). pp. 12663-12670. doi:10.1021/ja800419m

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Official URL: http://dx.doi.org/10.1021/ja800419m

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Abstract

A recently developed method for calculating NMR J coupling in solid-state systems is applied to calculate hydrogen-bond-mediated (2h)J(NN) Couplings across intra- or intermolecular N-H center dot center dot center dot N hydrogen bonds in two 6-aminofulvene-1-aldimine derivatives and the ribbon structure formed by a deoxyguanosine derivative. Excellent quantitative agreement is observed between the calculated solid-state J couplings and those previously determined experimentally in two recent spin-echo magic-angle-spinning NMR studies (Brown, S. P.; et al. Chem. Commun.2002, 1852-1853 and Pham, T. N.; et al. Phys. Chem. Chem. Phys. 2007, 9, 3416-3423). For the 6-aminofulvene-1-aldimines, the differences in (2h)J(NN) couplings in pyrrole and triazole derivatives are reproduced, while for the guanosine ribbons, an increase in (2h)J(NN) is correlated with a decrease in the N-H center dot center dot center dot N hydrogen-bond distance. J couplings are additionally calculated for isolated molecules of the 6-aminofulevene-1-aldimines extracted from the crystal with and without further geometry optimization. Importantly, it is shown that experimentally observed differences between J couplings determined by solution-and solid-state NMR are not solely due to differences in geometry; long-range electrostatic effects of the crystal lattice are shown to be significant also. J couplings that are yet to be experimentally measured are calculated. Notably, (2h)J(NO) couplings across N-H center dot center dot center dot O hydrogen bonds are found to be of a similar magnitude to (2h)J(NN) Couplings, suggesting that their utilization and quantitative determination should be experimentally feasible.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Nuclear magnetic resonance, Electron spin echoes, Density functionals, Hydrogen bonding
Journal or Publication Title: Journal of the American Chemical Society
Publisher: American Chemical Society
ISSN: 0002-7863
Official Date: 24 September 2008
Dates:
DateEvent
24 September 2008Published
Volume: Vol.130
Number: No.38
Number of Pages: 8
Page Range: pp. 12663-12670
DOI: 10.1021/ja800419m
Status: Not Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Science Foundation Ireland (SFI), Corpus Christi College (University of Cambridge), Engineering and Physical Sciences Research Council (EPSRC)

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