Matches in SemOpenAlex for { <https://semopenalex.org/work/W3115502456> ?p ?o ?g. }
- W3115502456 endingPage "111344" @default.
- W3115502456 startingPage "111344" @default.
- W3115502456 abstract "The reaction mechanism of palladium(0)-catalyzed reaction of o-iodoanilines, CO2, and CO has been studied theoretically. The calculations suggest that the reaction proceeds via C(sp2)I bond oxidative addition, CO insertion, CsI·OAc cluster anion formation, NHH bond activation, ligand exchange of one PPh3 ligand with CsI·HOAc cluster, CO2 insertion, and C(sp2)O bond reductive elimination steps. The CO2 insertion involves the rate-determining transition state with a free energy barrier of 18.4 kcal/mol, consistent with the experimental reaction condition (60 °C). The influence of solvent on the product yield was analyzed. It is found that the CO2 insertion occurs with the coordination of PPh3 ligand in THF while it needs the help of base CsOAc in toluene. The role of bases KOAc and NaOAc has been calculated and compared with CsOAc. The stability of the rate-determining intermediate increases in the order of Cs < K < Na, resulting in the increase of the reaction energy barrier." @default.
- W3115502456 created "2021-01-05" @default.
- W3115502456 creator A5013853310 @default.
- W3115502456 creator A5041578170 @default.
- W3115502456 creator A5049213804 @default.
- W3115502456 date "2021-02-01" @default.
- W3115502456 modified "2023-10-13" @default.
- W3115502456 title "DFT study on the mechanism of palladium(0)-catalyzed reaction of o-iodoanilines, CO2, and CO" @default.
- W3115502456 cites W1927461685 @default.
- W3115502456 cites W1964340377 @default.
- W3115502456 cites W1964566677 @default.
- W3115502456 cites W1964610021 @default.
- W3115502456 cites W1964837435 @default.
- W3115502456 cites W1966098004 @default.
- W3115502456 cites W1966182479 @default.
- W3115502456 cites W1975670947 @default.
- W3115502456 cites W1980008367 @default.
- W3115502456 cites W1982186111 @default.
- W3115502456 cites W1984614201 @default.
- W3115502456 cites W1990727323 @default.
- W3115502456 cites W1992173555 @default.
- W3115502456 cites W2002226409 @default.
- W3115502456 cites W2003135711 @default.
- W3115502456 cites W2006664150 @default.
- W3115502456 cites W2007642582 @default.
- W3115502456 cites W2019301937 @default.
- W3115502456 cites W2023271753 @default.
- W3115502456 cites W2025853617 @default.
- W3115502456 cites W2028632252 @default.
- W3115502456 cites W2031223359 @default.
- W3115502456 cites W2040289208 @default.
- W3115502456 cites W2043224199 @default.
- W3115502456 cites W2043252562 @default.
- W3115502456 cites W2044490585 @default.
- W3115502456 cites W2053622376 @default.
- W3115502456 cites W2056389545 @default.
- W3115502456 cites W2058792291 @default.
- W3115502456 cites W2059674130 @default.
- W3115502456 cites W2069282965 @default.
- W3115502456 cites W2073341049 @default.
- W3115502456 cites W2078809665 @default.
- W3115502456 cites W2085336624 @default.
- W3115502456 cites W2085924078 @default.
- W3115502456 cites W2087495253 @default.
- W3115502456 cites W2089759714 @default.
- W3115502456 cites W2092422591 @default.
- W3115502456 cites W2094413778 @default.
- W3115502456 cites W2134593512 @default.
- W3115502456 cites W2141678654 @default.
- W3115502456 cites W2143981217 @default.
- W3115502456 cites W2149749098 @default.
- W3115502456 cites W2149809839 @default.
- W3115502456 cites W2150697053 @default.
- W3115502456 cites W2151235665 @default.
- W3115502456 cites W2153103446 @default.
- W3115502456 cites W2163561113 @default.
- W3115502456 cites W2171836549 @default.
- W3115502456 cites W2175348449 @default.
- W3115502456 cites W2296880544 @default.
- W3115502456 cites W2310317481 @default.
- W3115502456 cites W2312463795 @default.
- W3115502456 cites W2314408574 @default.
- W3115502456 cites W2315219677 @default.
- W3115502456 cites W2315869762 @default.
- W3115502456 cites W2316410549 @default.
- W3115502456 cites W2317403500 @default.
- W3115502456 cites W2319195884 @default.
- W3115502456 cites W2321331741 @default.
- W3115502456 cites W2323173503 @default.
- W3115502456 cites W2325934090 @default.
- W3115502456 cites W2385345498 @default.
- W3115502456 cites W2412695481 @default.
- W3115502456 cites W2416525344 @default.
- W3115502456 cites W2465196018 @default.
- W3115502456 cites W2468216395 @default.
- W3115502456 cites W2486596491 @default.
- W3115502456 cites W2510333631 @default.
- W3115502456 cites W2524539900 @default.
- W3115502456 cites W2548948482 @default.
- W3115502456 cites W2554260932 @default.
- W3115502456 cites W2587816765 @default.
- W3115502456 cites W2588658124 @default.
- W3115502456 cites W2590376800 @default.
- W3115502456 cites W2729962413 @default.
- W3115502456 cites W2758028217 @default.
- W3115502456 cites W2766938837 @default.
- W3115502456 cites W2802944867 @default.
- W3115502456 cites W2905479663 @default.
- W3115502456 cites W2908105707 @default.
- W3115502456 cites W2942325894 @default.
- W3115502456 cites W2950725863 @default.
- W3115502456 cites W2952978241 @default.
- W3115502456 cites W3003452768 @default.
- W3115502456 cites W3032922314 @default.
- W3115502456 cites W561811446 @default.
- W3115502456 cites W1625492393 @default.
- W3115502456 doi "https://doi.org/10.1016/j.mcat.2020.111344" @default.
- W3115502456 hasPublicationYear "2021" @default.