The molecular structure of disulfiram and its complexation with silica. A quantum chemical study

Protonation of the optimized structures and complexation with geminal silanols were studied at DFT/B3LYP/TZVP level of theory in combination with the MARI-J approximation. Three groups of protonated structures were obtained and the proton affinity of the most stable protonated structure was calculated to 957.6 kJ/mol. In the complexation study four different kinds of complexes did converge. The BSSE-corrected electronic complexation energy of the most stable complex was calculated to −13.6 kJ/mol.