DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers
- 2 July 2001
- journal article
- research article
- Published by Wiley in Angewandte Chemie International Edition
- Vol. 40 (13), 2532-2534
- https://doi.org/10.1002/1521-3773(20010702)40:13<2532::aid-anie2532>3.0.co;2-e
Abstract
A small but detectable intermolecular spin–spin coupling (JC,H) is predicted by density functional calculations on van der Waals bonded dimers like methane–benzene and benzene–benzene, as shown in the picture.Keywords
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