Theoretical Modeling of Frustrated Lewis Pairs on the Platform of Biphenylene and Investigation of Activation of Dihydrogen Molecule
Theoretic modeling (DFT) of frustrated Lewis pairs (FLP) on biphenylene platform was done and hydrogen molecules activation with such systems was investigated. Possibilities to use such and analogical systems in reaction of hydrogenation depend on the value of the difference between free Gibbs energies of prereaction complex for FLP and hydride form. Small values for AG for these stationary states mean that they can exist in catalytic system in equilibrium and in comparable concentrations. System has good catalytic prospects if activation energy without consideration of zero-point motion is in a range ~ 20-40 kcal/mol. In this case one can suppose that hydrogenation will take place in reasonable range of temperatures.