Trigonal bipyramidal or square planar? Density functional theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes

Abstract

Density functional theory (DFT) calculations of 57 iron bis(dithiolene)-N-heterocyclic carbene adducts were conducted to determine what parameters predict, and possibly influence, the coordination of these aforementioned adducts. The parameters considered...