Temperature dependent deuterium quadrupole coupling constants of short hydrogen bonds

Xingang Zhao, Paolo Rossi, Valeri Barsegov, Jun Zhou, Jeffrey N. Woodford, Gerard S. Harbison

Research output: Contribution to journalArticle

9 Scopus citations

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 O⋯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.

Original languageEnglish (US)
Pages (from-to)152-159
Number of pages8
JournalJournal of Molecular Structure
Volume790
Issue number1-3
DOIs
StatePublished - Jun 5 2006

Keywords

  • Deuterium quadrupole
  • Hydrogen bonds
  • NMR

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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