Molecular self-assembly of 1D linear and 2D T-shape polyiodide arrangements in two organic ammonium triiodide salts: supramolecular structures and density functional theory-based optical properties

Abstract

Schematic depiction of the σ MOs in the vicinity of the HOMO of I3−. The orbital distribution of HOMO-2 and LUMO for compounds 1 and 2 computed at the TD-DFT method.