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 journalArticle

8 Citations (Scopus)

Abstract

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
Volume22
Issue number2-3
DOIs
StatePublished - Sep 1 2002

Fingerprint

Deuterium
dibutyl compounds
deuterium
Hydrogen
Hydrogen bonds
quadrupoles
Nuclear magnetic resonance
hydrogen bonds
Derivatives
Electron correlations
nuclear magnetic resonance
Molecules
hydrogen
Tensors
self consistent fields
molecules
Electric fields
asymmetry
tensors
gradients

Keywords

  • Cyanomalonaldehyde
  • Deuterium NMR
  • Hydrogen bond

ASJC Scopus subject areas

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

Cite this

Deuterium NMR and Ab initio studies of strongly hydrogen-bonded molecules. / Zhao, Xingang; Dvorak, Matt; Silvernail, Carter; Belot, John; Harbison, Gerard S.

In: Solid State Nuclear Magnetic Resonance, Vol. 22, No. 2-3, 01.09.2002, p. 363-372.

Research output: Contribution to journalArticle

Zhao, Xingang ; Dvorak, Matt ; Silvernail, Carter ; Belot, John ; Harbison, Gerard S. / Deuterium NMR and Ab initio studies of strongly hydrogen-bonded molecules. In: Solid State Nuclear Magnetic Resonance. 2002 ; Vol. 22, No. 2-3. pp. 363-372.
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