10-π-Electron arenes à la carte: structure and bonding of the [E-(CnHn)-E](n-6) (E = Ca, Sr, Ba; n = 6-8) complexes

Phys Chem Chem Phys. 2016 Apr 28;18(17):11909-18. doi: 10.1039/c6cp00671j.

Abstract

In this paper, we provide solid evidence to show that among an overwhelming structural diversity, alkaline earth metals (Ca, Sr, Ba) have the ability to form inverted sandwich compounds with C6H6, C7H7(+), and C8H8(2+) of Dnh symmetry and general formula [E-(CnHn)-E](n-6) (n = 6-8) with planar 10-π-electron aromatic cores by virtue of transferring two electrons per metal atom to the ring. However, the origin of the orbital interaction between the metals and the carbon ring is quite different; while [E-(C6H6)-E] complexes are dominated by δ-interactions, both π- and δ-interactions are important in [E-(C7H7)-E](+) and [E-(C8H8)-E](2+) complexes.

Publication types

  • Research Support, Non-U.S. Gov't