Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH-15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.
Webber AL, Yates JR, Zilka M, Sturniolo S, Uldry AC, Corlett EK, Pickard CJ, Pérez-Torralba M, Angeles Garcia M, Santa Maria D, Claramunt RM, Brown SP.
Webber AL, et al. Among authors: brown sp.
J Phys Chem A. 2020 Jan 23;124(3):560-572. doi: 10.1021/acs.jpca.9b10726. Epub 2020 Jan 9.
J Phys Chem A. 2020.
PMID: 31880451
Free article.
Moreover, the GIPAW calculations show a clear correlation between increasing (2h)J(CN) (and (3h)J(CN)) coupling and reducing C(H)...N and H...N hydrogen-bonding distances, with the Fermi contact term accounting for at least 98% of the isotropic (2h)J(CN) coupling....
Moreover, the GIPAW calculations show a clear correlation between increasing (2h)J(CN) (and (3h)J(CN)) coupling and reducing C(H)...N and H. …