Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State.

Abstract: A recently developed method for calculating NMR J coupling in solid-state systems is applied to calculate hydrogen-bond-mediated J couplings across intra- or intermolecular N-H∙∙∙N hydrogen bonds in two 6-aminofulvene-1-aldimine derivatives and the ribbon structure formed by a deoxyguanosi...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 38; pp. 12663 - 12671
Autores principales:	Joyce, Siân A., Yates, Jonathan R., Pickard, Chris J., Brown, Steven P.
Formato:	Artículo
Publicado:	American Chemical Society 9/24/2008
Materias:	Density functionals Hydrogen bonding Solid state chemistry Nuclear magnetic resonance spectroscopy Crystal lattices Electrostatics Intermolecular forces
Acceso en línea:	Ver este registro en EBSCOhost