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B3LYP Calculation of Deuterium Quadrupole Coupling Constants in Molecules

✍ Scribed by William C. Bailey

Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 107 KB
Volume: 190
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1998.7604

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✦ Synopsis

The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms difference between the B3LYP nqcc's and the experimental nqcc's is 3.2 kHz (2.7%). For benzene, our calculations suggest that the experimental chibb and chicc of S. Jans-Bürli, M. Oldani, and A. Bauder, 1989. Mol. Phys., 68, 1111-1123) have been incorrectly assigned with respect to inertia axes and should be reversed. For borane carbonyl and nitric acid, it is shown that nqcc calculations using hydrogen bond lengths given by MP2/6-311 + G(d,p) optimizations in combination with the heavy atom experimental structures significantly improve agreement with the experimental nqcc's. Copyright 1998 Academic Press.

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