Matches in SemOpenAlex for { <https://semopenalex.org/work/W4318499712> ?p ?o ?g. }
- W4318499712 endingPage "2504" @default.
- W4318499712 startingPage "2493" @default.
- W4318499712 abstract "Density functional theory was used to elucidate the reaction mechanism of Cp*IrIII-catalyzed intermolecular regioselective C(sp3)-H amidation of alkenes with methyl dioxazolones. All substrates, intermediates, and transition states were fully optimized at the ωB97XD/6-31G(d,p) level (LANL2DZ(f) for Ir). The computational results revealed that this amidation occurred through the IrIII/IrV catalytic cycle, involving four important elementary steps: C-H bond activation, oxidative addition of methyl dioxazolone, reductive elimination, and proto-demetalation, and the first was the rate-determining step. The C-H bond activation showed good α- and branch-regioselectivity, decided by the distortion energy of 2-pentene and the interaction energy of the transition state, respectively. The oxidative addition of dioxazolone occurred in one elementary step with CO2 disassociation. The reductive elimination showed good branch-regioselectivity determined by the distorted energy of the allyl group. In the proto-demetalation, hydrogen directly transferred from the oxygen atom to the nitrogen atom. Moreover, to clarify the effect of the substituted groups, selected 12 substrates were also discussed in this text." @default.
- W4318499712 created "2023-01-30" @default.
- W4318499712 creator A5005349903 @default.
- W4318499712 creator A5065402784 @default.
- W4318499712 creator A5075130252 @default.
- W4318499712 date "2023-01-30" @default.
- W4318499712 modified "2023-10-01" @default.
- W4318499712 title "Comprehensive Theoretical Study of Cp*Ir<sup>III</sup>-Catalyzed Intermolecular Enantioselective Allylic C–H Amidation: Reaction Mechanism, Electronic Processes, and Regioselectivity" @default.
- W4318499712 cites W1964837435 @default.
- W4318499712 cites W1966182479 @default.
- W4318499712 cites W1969487950 @default.
- W4318499712 cites W1986086050 @default.
- W4318499712 cites W1992173555 @default.
- W4318499712 cites W1998695960 @default.
- W4318499712 cites W2001379731 @default.
- W4318499712 cites W2011215428 @default.
- W4318499712 cites W2038767330 @default.
- W4318499712 cites W2041513075 @default.
- W4318499712 cites W2044490585 @default.
- W4318499712 cites W2049971798 @default.
- W4318499712 cites W2055147740 @default.
- W4318499712 cites W2068358349 @default.
- W4318499712 cites W2068617439 @default.
- W4318499712 cites W2068860009 @default.
- W4318499712 cites W2073678121 @default.
- W4318499712 cites W2079458939 @default.
- W4318499712 cites W2082712943 @default.
- W4318499712 cites W2112850441 @default.
- W4318499712 cites W2247581895 @default.
- W4318499712 cites W2407040666 @default.
- W4318499712 cites W2529657426 @default.
- W4318499712 cites W2569012662 @default.
- W4318499712 cites W2576911497 @default.
- W4318499712 cites W2736389008 @default.
- W4318499712 cites W2803663536 @default.
- W4318499712 cites W2902770012 @default.
- W4318499712 cites W2911325032 @default.
- W4318499712 cites W2925182205 @default.
- W4318499712 cites W2928085583 @default.
- W4318499712 cites W2933234148 @default.
- W4318499712 cites W2934620644 @default.
- W4318499712 cites W2936828926 @default.
- W4318499712 cites W2939813813 @default.
- W4318499712 cites W2944678743 @default.
- W4318499712 cites W2945314772 @default.
- W4318499712 cites W2954817308 @default.
- W4318499712 cites W2957562321 @default.
- W4318499712 cites W2966965872 @default.
- W4318499712 cites W2969550306 @default.
- W4318499712 cites W2969910481 @default.
- W4318499712 cites W2970967940 @default.
- W4318499712 cites W2975708171 @default.
- W4318499712 cites W2991312126 @default.
- W4318499712 cites W3007825363 @default.
- W4318499712 cites W3008485914 @default.
- W4318499712 cites W3011020863 @default.
- W4318499712 cites W3014972246 @default.
- W4318499712 cites W3015629082 @default.
- W4318499712 cites W3016621316 @default.
- W4318499712 cites W3021719280 @default.
- W4318499712 cites W3027404465 @default.
- W4318499712 cites W3035581555 @default.
- W4318499712 cites W3035659391 @default.
- W4318499712 cites W3036718563 @default.
- W4318499712 cites W3043703724 @default.
- W4318499712 cites W3083829236 @default.
- W4318499712 cites W3083907229 @default.
- W4318499712 cites W3094543743 @default.
- W4318499712 cites W3103503461 @default.
- W4318499712 cites W3114870315 @default.
- W4318499712 cites W3142197562 @default.
- W4318499712 cites W3151533765 @default.
- W4318499712 cites W3159433537 @default.
- W4318499712 cites W3162699243 @default.
- W4318499712 cites W3171633713 @default.
- W4318499712 cites W3174900111 @default.
- W4318499712 cites W3183533865 @default.
- W4318499712 cites W3185728798 @default.
- W4318499712 cites W3194770850 @default.
- W4318499712 cites W3198341798 @default.
- W4318499712 cites W3203282111 @default.
- W4318499712 cites W4205820397 @default.
- W4318499712 cites W4206536092 @default.
- W4318499712 cites W4206768729 @default.
- W4318499712 cites W4214830226 @default.
- W4318499712 cites W4224041494 @default.
- W4318499712 cites W4281821846 @default.
- W4318499712 cites W4281902826 @default.
- W4318499712 cites W4281971624 @default.
- W4318499712 doi "https://doi.org/10.1021/acs.joc.2c02951" @default.
- W4318499712 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36716217" @default.
- W4318499712 hasPublicationYear "2023" @default.
- W4318499712 type Work @default.
- W4318499712 citedByCount "1" @default.
- W4318499712 countsByYear W43184997122023 @default.
- W4318499712 crossrefType "journal-article" @default.
- W4318499712 hasAuthorship W4318499712A5005349903 @default.
- W4318499712 hasAuthorship W4318499712A5065402784 @default.