Acharyya, Shankha S. published the artcileUnprecedented Catalysis of Cs+ Single Sites Confined in Y Zeolite Pores for Selective Csp3-H Bond Ammoxidation: Transformation of Inactive Cs+ Ions with a Noble Gas Electronic Structure to Active Cs+ Single Sites, Quality Control of 91-15-6, the main research area is Catalysis Cs Single Sites Confined Y Zeolite Pores; ammoxidation toluene benzonitrile with O2 NH3 DFT.
We report the transformation of Cs+ ions with an inactive noble gas electronic structure to active Cs+ single sites chem. confined in Y zeolite pores (Cs+/Y), which provides an unprecedented catalysis for oxidative cyanation (ammoxidation) of Csp3-H bonds with O2 and NH3, although in general, alkali and alk. earth metal ions without a moderate redox property cannot activate Csp3-H bonds. The Cs+/Y catalyst was proved to be highly efficient in the synthesis of aromatic nitriles with yields >90% in the selective ammoxidation of toluene and its derivatives as test reactions. The mechanisms for the genesis of active Cs+ single sites and the ammoxidation pathway of Csp3-H bonds were rationalized by d. functional theory (DFT) simulations. The chem. confinement of large-sized Cs+ ions with the pore architecture of a Y zeolite supercage rendered the HOMO (HOMO)-LUMO (LUMO) gap reduction, HOMO component change, and preferable coordination arrangement for the selective reaction promotion, which provides a trimol. assembly platform to enable the coordination-promoted concerted ammoxidation pathway working closely on each Cs+ single site. The new reaction pathway without involvement of O2-dissociated O atom and lattice oxygen differs from the traditional redox catalysis mechanisms for the selective ammoxidation
ACS Catalysis published new progress about Ammoxidation. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Quality Control of 91-15-6.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts