Richardi, Johannes and Krienke, Hartmut and Fries, Pascal H. (1997) Dielectric constants of liquid formamide, N-methylformamide and dimethylformamide via molecular Ornstein-Zernike theory. CHEMICAL PHYSICS LETTERS, 273 (3-4). pp. 115-121. ISSN 0009-2614, 1873-4448
Full text not available from this repository.Abstract
Kirkwood factors, yielding dielectric constants, are calculated from pair correlation functions, which are numerical solutions of the hypernetted-chain approximation of molecular Ornstein-Zernike (MOZ) theory. The combined influence of the molecular polarizability and the hydrogen bond strength is investigated. Using a reasonable diameter for the hydrogen size in the amide group, the MOZ Kirkwood factors and dielectric constants are in good agreement with the experimental values. This is explained by the statistical correlations between the orientations of two near molecules, This is consistent with hydrogen bonds, forming networks in formamide and chains in N-methylformamide. (C) 1997 Elsevier Science B.V.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MO-SCF CALCULATIONS; X-RAY-DIFFRACTION; MODEL |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Apr 2023 09:14 |
| Last Modified: | 25 Apr 2023 09:14 |
| URI: | https://pred.uni-regensburg.de/id/eprint/50696 |
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