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Deuterium NMR and Ab Initio Studies of Strongly Hydrogen-Bonded Molecules

✍ Scribed by Xingang Zhao; Matt Dvorak; Carter Silvernail; John Belot; Gerard S Harbison

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
167 KB
Volume
22
Category
Article
ISSN
0926-2040

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✦ Synopsis

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.

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