The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Diphenyl-2-pyridylphosphine( cas:37943-90-1 ) is researched.Category: isoquinoline.Ahmad, Shahbaz; Buehl, Michael published the article 《Design of a Highly Active Pd Catalyst with P,N Hemilabile Ligands for Alkoxycarbonylation of Alkynes and Allenes: A Density Functional Theory Study》 about this compound( cas:37943-90-1 ) in Chemistry – A European Journal. Keywords: propyne propadiene palladium phosphine catalyst methoxycarbonylation mechanism potential barrier; density functional calculations; homogeneous catalysis; ligand design; palladium; reaction mechanisms. Let’s learn more about this compound (cas:37943-90-1).
In the palladium-catalyzed methoxycarbonylation of tech. propyne, the presence of propadiene poisons the hemilabile Pd(P,N) catalyst. According to d. functional theory calculations (B3PW91-D3/PCM level), a highly stable π-allyl intermediate is the reason for this catalyst poisoning. Predicted regioselectivities suggest that at least 11 % of propadiene should yield this allyl intermediate, in which the reaction gets stalled under the turnover conditions due to an insurmountable methanolysis barrier of 25.8 kcal mol-1. The results obtained for different ligands and substrates are consistent with the available exptl. data. A new ligand, (6-Cl-3-Me-Py)PPh2, is proposed, which is predicted to efficiently control the branched/linear selectivity, avoiding rapid poisoning (with only 0.2 % of propadiene being trapped as the Pd allyl complex), and to tremendously increase the catalytic activity by decreasing the overall barrier to 9.1 kcal mol-1.
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Reference:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem