Halogen-Capped Aniline Trimers. Away from the Polyaniline Paradigm by Isosteric Replacement of Amino Groups: A Theoretical Study

Halogen-capped aniline trimers represent an important class of molecules that are no longer appropriate models for polyaniline, but they can nevertheless be expected to demonstrate useful properties in their own right. Such molecules are herein investigated by DFT (density functional theory) calculations of important thermodynamic parameters and are compared and contrasted to the parameters of amino-capped aniline trimers. The implications for the utility of such materials in corrosion control/inhibition are highlighted.