An article Palladium-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands revisited: a density functional theory study WOS:000465603200031 published article about GENERALIZED GRADIENT APPROXIMATION; METHYL PROPANOATE; CARBON-MONOXIDE; COMPLEXES; CARBONYLATION; MECHANISM; METHOXYCARBONYLATION; CHEMISTRY; EXCHANGE; METHANOL in [Ahmad, Shahbaz; Lockett, Ashley; Buhl, Michael] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland; [Shuttleworth, Timothy A.; Miles-Hobbs, Alexandra M.; Pringle, Paul G.] Univ Bristol, Bristol BS8 1TS, Avon, England in 2019.0, Cited 70.0. COA of Formula: C10H10O2. The Name is Methyl 3-phenyl-2-propenoate. Through research, I have a further understanding and discovery of 103-26-4
A revised in situ base mechanism of alkyne alkoxycarbonylation via a Pd catalyst with hemilabile P,N-ligands (PyPPh2, Py = 2-pyridyl) has been fully characterised at the B3PW91-D3/PCM level of density functional theory. Key intermediates on this route are acryloyl and (3)-propen-1-oyl complexes that readily undergo methanolysis. With two hemilabile P,N-ligands and one or both of them protonated, the overall computed barrier is 16.8 kcal mol(-1). This new mechanism is consistent with all of the experimental data relating to substituent effects on relative reaction rates and branched/linear selectivities, including new results on the methoxycarbonylation of phenylacetylene using (4-Me2N-Py)PPh2 and (6-Cl-Py)PPh2 ligands. This ligand is found to decrease catalytic activity over PyPPh2, thus invalidating a formerly characterised in situ base mechanism.
COA of Formula: C10H10O2. Welcome to talk about 103-26-4, If you have any questions, you can contact Ahmad, S; Lockett, A; Shuttleworth, TA; Miles-Hobbs, AM; Pringle, PG; Buhl, M or send Email.
Reference:
Article; Weng, Shiue-Shien; Ke, Chih-Shueh; Chen, Fong-Kuang; Lyu, You-Fu; Lin, Guan-Ying; Tetrahedron; vol. 67; 9; (2011); p. 1640 – 1648;,
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