Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1404692 | Journal of Molecular Structure | 2006 | 8 Pages |
Abstract
Very short hydrogen bonds universally show large positive dependences of the deuterium NMR quadrupolar coupling constant with temperature. We present temperature dependent NMR data for eight such systems, with Oâ¯O distances of between 238 and 250 pm, and show we can model the temperature dependences by density functional methods, as long as proper attention is paid to intermolecular effects and intermode couplings.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Xingang Zhao, Paolo Rossi, Valeri Barsegov, Jun Zhou, Jeffrey N. Woodford, Gerard S. Harbison,