Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations

Atrazine-(Ca2+)2 is studied in the gas phase as a starting point of a more challenging work on atrazine in soils. Interaction energies are rationalized in terms of electrostatic, polarization, charge transfer…Ca2+-Ca2+ repulsion inducing repulsive complexation energies will probably be balanced by dispersive effects when atrazine-(Ca2+)2 approaches a clay surface.