Exchange Interactions in Crystalline Aromatic Hydrocarbons
- 1 June 1971
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (11) , 4838-4841
- https://doi.org/10.1063/1.1674759
Abstract
Exchange interactions between C–H bonds as situated in aromatic crystalline hydrocarbons are calculated using molecular orbitals constructed using a Slater basis set. The results are compared to those calculated by other authors. It is concluded that the use of the empirical formula Bexp(− CR) with constants defined by Rae and Mason [Proc. Roy. Soc. (London) A304, 487 (1968)] is reasonable for exchange between C–H bonds. The interaction of a C–H bond with π systems is also concluded to be important.Keywords
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