Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994832495> ?p ?o ?g. }
- W1994832495 abstract "Abstract The Mo(PMe 3 ) 6 -catalyzed C–S cleavage of thiophene was studied using density functional theory (DFT). A comparison of several possible pathways shows that, the five- and four-coordinated species are determined as two most active catalyst species, and this reaction is the most likely to undergo consecutively the dissociation of two PMe 3 groups from Mo(PMe 3 ) 6 to give the four-coordinated Mo(PMe 3 ) 4 , the binding of thiophene to Mo(PMe 3 ) 4 in η 1 -S-mode to give Mo(PMe 3 ) 4 (η 1 -S-thiophene), the transformation of Mo(PMe 3 ) 4 (η 1 -S-thiophene) into the Mo(PMe 3 ) 4 (η 2 -C 2 ,S-thiophene), and the cleavage of the C–S bond of thiophene to give the ring-opened species Mo(PMe 3 ) 4 (κ 2 -C 2 ,S-thiophene). The butadiene–thiolate complex (η 5 -C 4 H 5 S)Mo(PMe 3 ) 2 (η 2 -CH 2 PMe 2 ) may generate in the ring-opened species through the departure of one PMe 3 group, hydrogen transfer and structural transformation. The thiophene adduct Mo(PMe 3 ) 3 (η 5 -thiophene) may originate in Mo(PMe 3 ) 4 (η 2 -C 2 ,C 3 -thiophene) by removing one PMe 3 group and changing the η 2 -coordination mode into η 5 -coordination mode. The highest formation energy barrier of the thiophene adduct and butadiene–thiolate complex is 20 and 10.4 kcal/mol, respectively, which is easy to cross and supports the facts that the two species can be experimentally observed." @default.
- W1994832495 created "2016-06-24" @default.
- W1994832495 creator A5005581579 @default.
- W1994832495 creator A5029695887 @default.
- W1994832495 creator A5031831121 @default.
- W1994832495 date "2014-01-01" @default.
- W1994832495 modified "2023-09-25" @default.
- W1994832495 title "Mechanism of Mo-catalyzed C–S cleavage of thiophene" @default.
- W1994832495 cites W1964837435 @default.
- W1994832495 cites W1966182479 @default.
- W1994832495 cites W1970278217 @default.
- W1994832495 cites W1971437504 @default.
- W1994832495 cites W1972014272 @default.
- W1994832495 cites W1976952930 @default.
- W1994832495 cites W1985214745 @default.
- W1994832495 cites W1987224299 @default.
- W1994832495 cites W1989570422 @default.
- W1994832495 cites W1992173555 @default.
- W1994832495 cites W1993383767 @default.
- W1994832495 cites W2000526204 @default.
- W1994832495 cites W2000553070 @default.
- W1994832495 cites W2012917311 @default.
- W1994832495 cites W2014767176 @default.
- W1994832495 cites W2015852741 @default.
- W1994832495 cites W2018675265 @default.
- W1994832495 cites W2021502908 @default.
- W1994832495 cites W2023271753 @default.
- W1994832495 cites W2029867653 @default.
- W1994832495 cites W2037369098 @default.
- W1994832495 cites W2043639208 @default.
- W1994832495 cites W2046412723 @default.
- W1994832495 cites W2049684833 @default.
- W1994832495 cites W2050234827 @default.
- W1994832495 cites W2053434133 @default.
- W1994832495 cites W2056106947 @default.
- W1994832495 cites W2058363175 @default.
- W1994832495 cites W2066382182 @default.
- W1994832495 cites W2068251054 @default.
- W1994832495 cites W2074802426 @default.
- W1994832495 cites W2075662351 @default.
- W1994832495 cites W2079458939 @default.
- W1994832495 cites W2082712943 @default.
- W1994832495 cites W2086213304 @default.
- W1994832495 cites W2086607209 @default.
- W1994832495 cites W2088212529 @default.
- W1994832495 cites W2090523012 @default.
- W1994832495 cites W2093499501 @default.
- W1994832495 cites W2094642658 @default.
- W1994832495 cites W2104041826 @default.
- W1994832495 cites W2120436453 @default.
- W1994832495 cites W2132525235 @default.
- W1994832495 cites W2138868499 @default.
- W1994832495 cites W2143981217 @default.
- W1994832495 cites W2145059178 @default.
- W1994832495 cites W2148284063 @default.
- W1994832495 cites W2153854318 @default.
- W1994832495 cites W2158025168 @default.
- W1994832495 cites W2159130100 @default.
- W1994832495 cites W2160695568 @default.
- W1994832495 cites W2169655552 @default.
- W1994832495 doi "https://doi.org/10.1016/j.jorganchem.2013.10.013" @default.
- W1994832495 hasPublicationYear "2014" @default.
- W1994832495 type Work @default.
- W1994832495 sameAs 1994832495 @default.
- W1994832495 citedByCount "5" @default.
- W1994832495 countsByYear W19948324952014 @default.
- W1994832495 countsByYear W19948324952016 @default.
- W1994832495 countsByYear W19948324952017 @default.
- W1994832495 countsByYear W19948324952020 @default.
- W1994832495 crossrefType "journal-article" @default.
- W1994832495 hasAuthorship W1994832495A5005581579 @default.
- W1994832495 hasAuthorship W1994832495A5029695887 @default.
- W1994832495 hasAuthorship W1994832495A5031831121 @default.
- W1994832495 hasConcept C108204754 @default.
- W1994832495 hasConcept C155647269 @default.
- W1994832495 hasConcept C161790260 @default.
- W1994832495 hasConcept C178790620 @default.
- W1994832495 hasConcept C185592680 @default.
- W1994832495 hasConcept C2779953032 @default.
- W1994832495 hasConcept C3044715 @default.
- W1994832495 hasConcept C71240020 @default.
- W1994832495 hasConceptScore W1994832495C108204754 @default.
- W1994832495 hasConceptScore W1994832495C155647269 @default.
- W1994832495 hasConceptScore W1994832495C161790260 @default.
- W1994832495 hasConceptScore W1994832495C178790620 @default.
- W1994832495 hasConceptScore W1994832495C185592680 @default.
- W1994832495 hasConceptScore W1994832495C2779953032 @default.
- W1994832495 hasConceptScore W1994832495C3044715 @default.
- W1994832495 hasConceptScore W1994832495C71240020 @default.
- W1994832495 hasLocation W19948324951 @default.
- W1994832495 hasOpenAccess W1994832495 @default.
- W1994832495 hasPrimaryLocation W19948324951 @default.
- W1994832495 hasRelatedWork W1547989468 @default.
- W1994832495 hasRelatedWork W1970164476 @default.
- W1994832495 hasRelatedWork W1979971827 @default.
- W1994832495 hasRelatedWork W2007408382 @default.
- W1994832495 hasRelatedWork W2020848345 @default.
- W1994832495 hasRelatedWork W2025440100 @default.
- W1994832495 hasRelatedWork W2050391137 @default.
- W1994832495 hasRelatedWork W2067631808 @default.