Matches in SemOpenAlex for { <https://semopenalex.org/work/W3129616863> ?p ?o ?g. }
- W3129616863 endingPage "4017" @default.
- W3129616863 startingPage "4007" @default.
- W3129616863 abstract "The Buchwald–Hartwig amination of arylhalides with the Pd–Josiphos complex is a very useful process for the generation of primary amines using ammonia as a reactant. Density-functional theory (DFT) calculations are carried out to examine the reaction mechanism for this process. Although the general mechanism for the C–N cross-coupling reaction is known, there are still some open questions regarding the effect of a chelate phosphine ligand and the role of the base in the process. Reaction pathways involving the release of one of the arms of the phosphine ligand are compared with those where the chelate phosphine remains fully coordinated. Conformational analysis for the complex with the open chelate phosphine is required to properly evaluate the proposed pathways. The role played by the added base (t-BuO–) as a possible ligand or just as a base was also evaluated. The understanding of all of these aspects allowed us to propose a complete reaction mechanism for the Pd-catalyzed C–N coupling of arylhalides with ammonia using the chelate Josiphos ligand." @default.
- W3129616863 created "2021-03-01" @default.
- W3129616863 creator A5034526565 @default.
- W3129616863 creator A5049522221 @default.
- W3129616863 creator A5078141702 @default.
- W3129616863 date "2021-02-16" @default.
- W3129616863 modified "2023-10-10" @default.
- W3129616863 title "Computational Analysis on the Pd-Catalyzed C–N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand" @default.
- W3129616863 cites W1964837435 @default.
- W3129616863 cites W1969559290 @default.
- W3129616863 cites W1971425837 @default.
- W3129616863 cites W1972661867 @default.
- W3129616863 cites W1982411224 @default.
- W3129616863 cites W1983932806 @default.
- W3129616863 cites W1984243587 @default.
- W3129616863 cites W1987086188 @default.
- W3129616863 cites W1993224117 @default.
- W3129616863 cites W1996608834 @default.
- W3129616863 cites W1998918110 @default.
- W3129616863 cites W1999619622 @default.
- W3129616863 cites W1999806452 @default.
- W3129616863 cites W2001920359 @default.
- W3129616863 cites W2006787866 @default.
- W3129616863 cites W2011215428 @default.
- W3129616863 cites W2018406471 @default.
- W3129616863 cites W2020417568 @default.
- W3129616863 cites W2026756252 @default.
- W3129616863 cites W2037570317 @default.
- W3129616863 cites W2039019561 @default.
- W3129616863 cites W2053222130 @default.
- W3129616863 cites W2066875030 @default.
- W3129616863 cites W2077782725 @default.
- W3129616863 cites W2078261477 @default.
- W3129616863 cites W2082817887 @default.
- W3129616863 cites W2086602016 @default.
- W3129616863 cites W2087468673 @default.
- W3129616863 cites W2094844841 @default.
- W3129616863 cites W2097148620 @default.
- W3129616863 cites W2104834142 @default.
- W3129616863 cites W2115476655 @default.
- W3129616863 cites W2123386023 @default.
- W3129616863 cites W2124014111 @default.
- W3129616863 cites W2126541092 @default.
- W3129616863 cites W2127755879 @default.
- W3129616863 cites W2144635871 @default.
- W3129616863 cites W2144759147 @default.
- W3129616863 cites W2144898022 @default.
- W3129616863 cites W2149315142 @default.
- W3129616863 cites W2150697053 @default.
- W3129616863 cites W2150862081 @default.
- W3129616863 cites W2155577396 @default.
- W3129616863 cites W2157594577 @default.
- W3129616863 cites W2169322915 @default.
- W3129616863 cites W2275563446 @default.
- W3129616863 cites W2315575745 @default.
- W3129616863 cites W2318607716 @default.
- W3129616863 cites W2318661426 @default.
- W3129616863 cites W2322196589 @default.
- W3129616863 cites W2325067912 @default.
- W3129616863 cites W2461595735 @default.
- W3129616863 cites W2525864328 @default.
- W3129616863 cites W2596992844 @default.
- W3129616863 cites W2602306750 @default.
- W3129616863 cites W2606547841 @default.
- W3129616863 cites W2768500674 @default.
- W3129616863 cites W2790438430 @default.
- W3129616863 cites W2790959431 @default.
- W3129616863 cites W2854713001 @default.
- W3129616863 cites W2921472069 @default.
- W3129616863 cites W2949960177 @default.
- W3129616863 cites W2953222240 @default.
- W3129616863 cites W2956055916 @default.
- W3129616863 cites W2964856379 @default.
- W3129616863 cites W2969637815 @default.
- W3129616863 cites W2978667337 @default.
- W3129616863 cites W2979973808 @default.
- W3129616863 cites W2995587154 @default.
- W3129616863 cites W2996084510 @default.
- W3129616863 cites W3006000237 @default.
- W3129616863 cites W3081321120 @default.
- W3129616863 cites W3116636799 @default.
- W3129616863 cites W4235538303 @default.
- W3129616863 doi "https://doi.org/10.1021/acs.joc.0c02865" @default.
- W3129616863 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33592146" @default.
- W3129616863 hasPublicationYear "2021" @default.
- W3129616863 type Work @default.
- W3129616863 sameAs 3129616863 @default.
- W3129616863 citedByCount "9" @default.
- W3129616863 countsByYear W31296168632021 @default.
- W3129616863 countsByYear W31296168632022 @default.
- W3129616863 countsByYear W31296168632023 @default.
- W3129616863 crossrefType "journal-article" @default.
- W3129616863 hasAuthorship W3129616863A5034526565 @default.
- W3129616863 hasAuthorship W3129616863A5049522221 @default.
- W3129616863 hasAuthorship W3129616863A5078141702 @default.
- W3129616863 hasBestOaLocation W31296168632 @default.
- W3129616863 hasConcept C116569031 @default.
- W3129616863 hasConcept C134306372 @default.