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The nuclear quadrupole coupling constants of methanol in mixtures with CCl4 by molecular dynamics and ab initio calculations

✍ Scribed by P.J. Merkling; M.D. Zeidler; P.A. Bopp

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 756 KB
Volume: 85
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(99)00164-6

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✦ Synopsis

The deuterium nuclear quadrupole coupling constant (QCC) has recently been measured for the hydroxy-D in methanol-CCl4 mixtures of various compositions. The QCC which is strongly sensitive to the local environment of a molecule can also be calculated. For this purpose we have performed a series of molecular dynamics simulations (MD) of liquid mixtures of methanol and carbon tetrachloride and have extracted configurations small enough to perform ab initio calculations on them. Two sets of potentials, partly from the literature based on flexible molecules and partly from ab initio calculations, have been used in the simulations.

The computed QCC-values are about 2-20 % higher than the experimental ones but show a similar decrease with increasing methanol mole fraction. The experimental finding of a maximum of the QCC at a methanol mole fraction 0.1 could, however, not bc reproduced.

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