Abstract
The barriers for conformational exchange processes in pentaethylbenzenes C 6Et 5R (R = H, Br, COCH 3, OCOCH 3 and OCOPh) were determined by NMR lineshape analysis; for the latter three substances these processes include both the stepwise rotation of the ethyl groups and the 180° reorientation of the side-chain R. The experimental barriers were compared to those calculated by molecular mechanics (MM3). These results have implications in the long-standing argument about the barrier of ethyl group rotation in hexaethylbenzene (R = Et) and some of its metal complexes.
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