Deuterium NMR and Ab initio studies of strongly hydrogen-bonded molecules

Xingang Zhao, Matt Dvorak, Carter Silvernail, John Belot, Gerard S. Harbison

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Two newly synthesized alkylated cyanomalonaldehyde derivatives possess very short intramolecular hydrogen bonds, which are studied by deuterium NMR. Both the dimethyl and di-tert-butyl derivatives have small deuterium quadrupole coupling constants and large asymmetry parameters. In addition, the di-tert-butyl compound, which has one of the shortest O-D...O hydrogen bonds yet measured, has a quadrupole coupling which anomalously increases with temperature. The significance of these phenomena is explored using a theoretical model which employs vibrationally averaged ab initio electric field gradient tensors calculated with large basis sets and electron correlation via the multiconfigurational self-consistent field method.

Original languageEnglish (US)
Pages (from-to)363-372
Number of pages10
JournalSolid State Nuclear Magnetic Resonance
Issue number2-3
StatePublished - Sep 2002


  • Cyanomalonaldehyde
  • Deuterium NMR
  • Hydrogen bond

ASJC Scopus subject areas

  • Radiation
  • Chemistry(all)
  • Nuclear and High Energy Physics
  • Instrumentation


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