Theoretical modeling of frustrated Lewis pairs on biphenylene platform and investigation of activation of dihydrogen molecule

Autor:	Yu. F. Oprunenko, Igor P. Gloriozov
Rok vydání:	2013
Předmět:	Hydrogen Hydride chemistry.chemical_element Thermodynamics General Chemistry Activation energy Biphenylene Frustrated Lewis pair Catalysis Gibbs free energy chemistry.chemical_compound symbols.namesake chemistry Computational chemistry symbols Molecule
Zdroj:	Moscow University Chemistry Bulletin. 68:29-36
ISSN:	1935-0260 0027-1314
Popis:	The theoretical modeling (DFT) of frustrated Lewis pairs (FLP) on a biphenylene platform has been carried out and the activation of hydrogen molecules in these systems has been investigated. The possibilities of using these and analogous systems in the reaction of hydrogenation depend on the value of the difference between the Gibbs free energies of the prereaction complex for FLP and hydride forms. The small values of (ΔG) for these stationary states mean that they can exist in catalytic system at equilibrium and in comparable concentrations. A system has good catalytic prospects if the activation energy without taking into consideration the zero-point motion is in the range of ∼20–40 kcal/mol. In this case, one can suppose that hydrogenation would take place in the reasonable range of temperatures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4052d3062d9a8c5d54c558a95733e77e https://doi.org/10.3103/s0027131413010045 Zobrazit plný text záznamu Full text from SpringerLink