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Car-Parinello molecular dynamics (CPMD) simulations of the liquid imidazolium chloride/Al[Cl.sub.3] by inserting one pair of [[C.sub.2][C.sub.1]im] into liquid Al[Cl.sub.3] forming an acidic mixture is described. Large anions within the equilibrium phase are found for both simulations and these large anion species are formed to account for the lack of electrons present in the acidic melt.

The density functional theory methods were used to study mechanistic details of catalytic dinitrogen reduction mediated by Schrok's molybdenum complex under ambient conditions. The results demonstrated that the [[Mo](NN[H.sub.3]).sup.+] complex easily loses ammonia even in the absence of a reductant.

Density functional theory (DFT) was conducted for examining the thermodynamic boundary conditions for dinitrogen reduction under mild and ambient conditions. The 80.6 kJ/mol is required for the dissociation of NH3 from the cationic complex [Mo]NNH3(super +).