Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092502001> ?p ?o ?g. }
- W2092502001 endingPage "556" @default.
- W2092502001 startingPage "547" @default.
- W2092502001 abstract "The reaction mechanisms of palladium-catalyzed divergent reactions of 1,6-enyne carbonates have been investigated using DFT calculations at the B3LYP/6-31G(d,p) (LanL2DZ for Pd) level. Solvent effects on these reactions have been considered by the polarizable continuum model (PCM) for the solvent (DMF). The formation of vinylidenepyridines and vinylidenepyrrolidines were generated through 5-exo-dig cyclization or 6-endo-dig cyclization. Our calculation results suggested the following: (i) The first step of the whole cycle is the rate-determining step, which causes allenic palladium intermediate through two plausible pathways. This intermediate provides the corresponding products and releases the palladium catalyst by a subsequent hydrogen transfer and elimination process. (ii) For the catalyst CH 3OPdH, the reaction could occur through two possible pathways, but 5-exo-dig cyclization is favoured over 6-endo-dig cyclization. However, when the hydrogen atom is substituted with a phenyl group, the energy barriers for 5-exo-dig cyclization or 6-endo-dig cyclization become relatively high, 18.0–28.5 kcal/mol. The computational results provide good explanation for the experimental observations." @default.
- W2092502001 created "2016-06-24" @default.
- W2092502001 creator A5021287139 @default.
- W2092502001 creator A5048138574 @default.
- W2092502001 creator A5083134626 @default.
- W2092502001 creator A5085958134 @default.
- W2092502001 date "2015-03-01" @default.
- W2092502001 modified "2023-10-01" @default.
- W2092502001 title "A DFT study on the mechanism of palladium-catalyzed divergent reactions of 1,6-enyne carbonates" @default.
- W2092502001 cites W1963737263 @default.
- W2092502001 cites W1971538385 @default.
- W2092502001 cites W1973465444 @default.
- W2092502001 cites W1978188231 @default.
- W2092502001 cites W1981528481 @default.
- W2092502001 cites W1984206386 @default.
- W2092502001 cites W1985734098 @default.
- W2092502001 cites W1995299077 @default.
- W2092502001 cites W1997816697 @default.
- W2092502001 cites W2014767176 @default.
- W2092502001 cites W2019115059 @default.
- W2092502001 cites W2023671960 @default.
- W2092502001 cites W2029299680 @default.
- W2092502001 cites W2033677402 @default.
- W2092502001 cites W2036467217 @default.
- W2092502001 cites W2040337349 @default.
- W2092502001 cites W2044490585 @default.
- W2092502001 cites W2051039319 @default.
- W2092502001 cites W2063509321 @default.
- W2092502001 cites W2068121138 @default.
- W2092502001 cites W2068599812 @default.
- W2092502001 cites W2068617439 @default.
- W2092502001 cites W2070792089 @default.
- W2092502001 cites W2081566892 @default.
- W2092502001 cites W2100030276 @default.
- W2092502001 cites W2112431422 @default.
- W2092502001 cites W2113380710 @default.
- W2092502001 cites W2136057972 @default.
- W2092502001 cites W2148284063 @default.
- W2092502001 cites W2168309152 @default.
- W2092502001 cites W2326017526 @default.
- W2092502001 cites W2498418350 @default.
- W2092502001 cites W2949240157 @default.
- W2092502001 cites W2950417464 @default.
- W2092502001 cites W2951161558 @default.
- W2092502001 cites W2951240024 @default.
- W2092502001 cites W2952158267 @default.
- W2092502001 cites W2953301149 @default.
- W2092502001 doi "https://doi.org/10.1007/s12039-015-0808-z" @default.
- W2092502001 hasPublicationYear "2015" @default.
- W2092502001 type Work @default.
- W2092502001 sameAs 2092502001 @default.
- W2092502001 citedByCount "3" @default.
- W2092502001 countsByYear W20925020012016 @default.
- W2092502001 countsByYear W20925020012017 @default.
- W2092502001 countsByYear W20925020012023 @default.
- W2092502001 crossrefType "journal-article" @default.
- W2092502001 hasAuthorship W2092502001A5021287139 @default.
- W2092502001 hasAuthorship W2092502001A5048138574 @default.
- W2092502001 hasAuthorship W2092502001A5083134626 @default.
- W2092502001 hasAuthorship W2092502001A5085958134 @default.
- W2092502001 hasBestOaLocation W20925020012 @default.
- W2092502001 hasConcept C147597530 @default.
- W2092502001 hasConcept C155647269 @default.
- W2092502001 hasConcept C161790260 @default.
- W2092502001 hasConcept C16654397 @default.
- W2092502001 hasConcept C178790620 @default.
- W2092502001 hasConcept C185592680 @default.
- W2092502001 hasConcept C2776640939 @default.
- W2092502001 hasConcept C2780471494 @default.
- W2092502001 hasConcept C2780588603 @default.
- W2092502001 hasConcept C2781311116 @default.
- W2092502001 hasConcept C38652104 @default.
- W2092502001 hasConcept C41008148 @default.
- W2092502001 hasConcept C502130503 @default.
- W2092502001 hasConcept C63338738 @default.
- W2092502001 hasConcept C65024703 @default.
- W2092502001 hasConcept C75473681 @default.
- W2092502001 hasConceptScore W2092502001C147597530 @default.
- W2092502001 hasConceptScore W2092502001C155647269 @default.
- W2092502001 hasConceptScore W2092502001C161790260 @default.
- W2092502001 hasConceptScore W2092502001C16654397 @default.
- W2092502001 hasConceptScore W2092502001C178790620 @default.
- W2092502001 hasConceptScore W2092502001C185592680 @default.
- W2092502001 hasConceptScore W2092502001C2776640939 @default.
- W2092502001 hasConceptScore W2092502001C2780471494 @default.
- W2092502001 hasConceptScore W2092502001C2780588603 @default.
- W2092502001 hasConceptScore W2092502001C2781311116 @default.
- W2092502001 hasConceptScore W2092502001C38652104 @default.
- W2092502001 hasConceptScore W2092502001C41008148 @default.
- W2092502001 hasConceptScore W2092502001C502130503 @default.
- W2092502001 hasConceptScore W2092502001C63338738 @default.
- W2092502001 hasConceptScore W2092502001C65024703 @default.
- W2092502001 hasConceptScore W2092502001C75473681 @default.
- W2092502001 hasIssue "3" @default.
- W2092502001 hasLocation W20925020011 @default.
- W2092502001 hasLocation W20925020012 @default.
- W2092502001 hasOpenAccess W2092502001 @default.
- W2092502001 hasPrimaryLocation W20925020011 @default.