W. A. A. and, E. Oldfield
Dec 5, 2000
Citations
1
Influential Citations
351
Citations
Quality indicators
Journal
Journal of the American Chemical Society
Abstract
The trans hydrogen bond 3hJNC‘ coupling observed between peptide groups in proteins is shown to be mediated by a closed shell, noncovalent interaction between the donor hydrogen atom and the acceptor oxygen atom. The magnitude of 3hJNC‘ is shown to be an exponential function of the mutual penetration of the nonbonding van der Waals shells of the isolated donor and acceptor fragments. Our results also show that the magnitude of JFF, the through-space coupling between two nonbonded fluorine nuclei in organic molecules and in a protein, exhibits a similar exponential dependence upon penetration of nonbonding monomer charge densities. These results support the idea that the existence of electron-coupled nuclear spin−spin coupling requires neither a covalent bond nor an attractive electrostatic bond between the coupled nuclei. By relating the results of calculations using Bader's theory of Atoms in Molecules, (Bader, R. F. W. Atoms in Molecules−A Quantum Theory; Clarendon Press: Oxford, 1990) to these couplin...