Role of the cation formal charge in cation-pi interaction. A survey involving the [2.2.2]paracyclophane host from relativistic dft calculations

Abstract

The foie of the metal formal charge in the cation-pi interactions has been evaluated with relativistic DFT methods involving a versatile pi-cryptating structure, namely [2.2.2]paracyclophane. Our study focuses on experimentally characterized [([2.2.21pCp