Recently I am researching about N-HETEROCYCLIC CARBENE; EFFICIENT CATALYSTS; BASIS-SETS; SELECTIVE HYDROGENATION; MOLECULAR CALCULATIONS; CARBOXYLIC ESTERS; COMPLEXES; ALCOHOLS; REDUCTION; ACID, Saw an article supported by the National Science FoundationNational Science Foundation (NSF) [CHE-1665144, CHE-1726308]. Published in AMER CHEMICAL SOC in WASHINGTON ,Authors: Le, L; Liu, JC; He, TY; Malek, JC; Cervarich, TN; Buttner, JC; Pham, J; Keith, JM; Chianese, AR. The CAS is 87-41-2. Through research, I have a further understanding and discovery of Isobenzofuran-1(3H)-one. Safety of Isobenzofuran-1(3H)-one
We report the conversion of a series of CNN-pincer-ruthenium complexes Ru(CNN)HCl(CO) to a CC-chelated form Ru(CC)(PR3)(2)H(CO) on reaction with sodium tert-butoxide and monodentate phosphines. When the phosphine is triphenylphosphine, cis-phosphine complexes form at room temperature, which convert to the trans isomer at elevated temperatures. When the phosphine is tricyclohexylphosphine, only the trans-phosphine isomer is observed. The CC-chelated complexes are active catalysts for the hydrogenation of esters, without the need for added base. The ligand structure-activity relationship in the series of CC-chelated complexes mirrors that in the precursor CNN-Ru complexes, potentially indicating a common catalytic mechanism. Density functional theory calculations establish a plausible mechanism for the CNN-to-CC rearrangement and demonstrate that this rearrangement is potentially reversible under the conditions of ester hydrogenation catalysis.
About Isobenzofuran-1(3H)-one, If you have any questions, you can contact Le, L; Liu, JC; He, TY; Malek, JC; Cervarich, TN; Buttner, JC; Pham, J; Keith, JM; Chianese, AR or concate me.. Safety of Isobenzofuran-1(3H)-one
Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem