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Prediction of11B Quadrupole Coupling Constants in Molecules

✍ Scribed by William C. Bailey

Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 80 KB
Volume: 185
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1997.7411

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✦ Synopsis

The B3LYP/6-31G(df, p) model is shown to be a viable alternative to the computationally demanding MP2/6-311G(3df, 3pd) model for the prediction of 11 B nuclear quadrupole coupling constants in molecules. Using eQ/h as a best fit parameter, coupling constants calculated with the B3LYP model show a root mean square (rms) deviation of 0.059 MHz from the experimental values for 11 molecules; those calculated with the MP2 model, 0.049 MHz. Comparison of coupling constants predicted by the two models for a sample size increased to 25 molecules yields a rms difference between models of 0.036 MHz.

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