Structure and IR spectra of bis(thiourea)cadmium sulfate according to quantum-chemical calculation data

The structures of seven isomers of the [Cd(thio)2SO4] complex have been determined in the framework of density functional theory. The structures of molecular orbitals, charge distribution, and other characteristics of the isomers have been calculated. Natural bond orbital analysis of the chemical bond inside the coordination polyhedron has been performed. The experimental IR spectrum of crystalline [Cd(thio)2SO4) and the calculated IR spectrum of the isolated complex have been compared.