Exchange Interactions in Crystalline Aromatic Hydrocarbons

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...

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Bibliographic Details
Published in:The Journal of chemical physics 1971-01, Vol.54 (11), p.4838-4841
Main Authors: Williams, Denis R., Shapiro, Richard C.
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1674759