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I. P. Gloriozov, Yu. F. Oprunenko
Theoretical modeling of frustrated lewis
pairs on the platform of biphenylene and investigation of activation of
dihydrogen molecule
Abstract
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 DG 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.
Key words: density function theory, DFT,
frustrated Lewis pairs, biphemylene, hydrogenation.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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