Pathway bifurcations in the cage rearrangement of metallacarboranes: experimental and computational evidence
Mikhail M. Vinogradov, И. Д. Нестеров, Yulia V. Nelyubina, Alexander A. Pavlov
Abstract
H} COSY NMR. A full isomerization scheme of the less thermally stable complex was proposed based on DFT calculations. According to this mechanism sequential downhill and uphill bifurcations arise in the reaction pathway. Each bifurcation is responsible for a new product formation.
Topics & Concepts
CageChemistryComputational chemistryMathematicsCombinatoricsBoron Compounds in ChemistryRadiopharmaceutical Chemistry and ApplicationsOrganometallic Complex Synthesis and Catalysis