Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin.

@article{Raju2013BroadTO,
  title={Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin.},
  author={Rajesh K. Raju and Jacob W G Bloom and Steven E. Wheeler},
  journal={Journal of chemical theory and computation},
  year={2013},
  volume={9 8},
  pages={3479-90}
}
Substituent effects in model stacked homodimers and heterodimers of benzene, borazine, and 1,3,5-triazine have been examined computationally. We show that substituent effects in these dimers are strongly dependent on the identity of the unsubstituted ring, yet are independent of the ring bearing the substituent. This supports the local, direct interaction model [J. Am. Chem. Soc. 2011, 133, 10262], which maintains that substituent effects in π-stacking interactions are dominated by through… CONTINUE READING