Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994408308> ?p ?o ?g. }
- W1994408308 endingPage "6638" @default.
- W1994408308 startingPage "6629" @default.
- W1994408308 abstract "The mechanism of 1,2-addition reactions of water, methanol, and trifluoromethanol to SiSi, SiC, and CC bonds has been investigated by ab initio quantum chemical methods. Geometries and relative energies of the stationary points and all the transition states were determined using the MP2/6-311++G(d,p), B3LYP/6-311++G(d,p), and CBS-Q levels of theory. The investigated reactions can be characterized by two main thermodynamical profiles. The type in which the reagent molecule attacks a carbon atom is moderately exothermic, with a high activation barrier. The second type, in which water or alcohol attacks a silicon, is strongly exothermic, with a small activation energy. At the early stage of all the reactions, a weakly bonded initial complex is found which determines the further mechanism of the reaction. On the basis of the HOMO, LUMO, and Laplacian of electron distribution of disilene and silene, several mechanisms have been assumed, depending on the substrate (disilene, substituted disilene, silene, or ethene) and the reagent (water, methanol, or trifluoromethanol). The reaction diagrams and proposed mechanisms explain the experimentally found regioselectivity and diastereoselectivity well." @default.
- W1994408308 created "2016-06-24" @default.
- W1994408308 creator A5001252564 @default.
- W1994408308 creator A5046721974 @default.
- W1994408308 creator A5047934483 @default.
- W1994408308 creator A5066671377 @default.
- W1994408308 date "2001-06-15" @default.
- W1994408308 modified "2023-10-18" @default.
- W1994408308 title "The Mechanism of 1,2-Addition of Disilene and Silene. 1. Water and Alcohol Addition" @default.
- W1994408308 cites W1603959023 @default.
- W1994408308 cites W1972286020 @default.
- W1994408308 cites W1994328941 @default.
- W1994408308 cites W1995738428 @default.
- W1994408308 cites W1997479901 @default.
- W1994408308 cites W1998667112 @default.
- W1994408308 cites W1998828086 @default.
- W1994408308 cites W2009986680 @default.
- W1994408308 cites W2013874213 @default.
- W1994408308 cites W2017813412 @default.
- W1994408308 cites W2023271753 @default.
- W1994408308 cites W2028162854 @default.
- W1994408308 cites W2029934611 @default.
- W1994408308 cites W2038767330 @default.
- W1994408308 cites W2041116241 @default.
- W1994408308 cites W2047832285 @default.
- W1994408308 cites W2048921135 @default.
- W1994408308 cites W2054939707 @default.
- W1994408308 cites W2058432457 @default.
- W1994408308 cites W2065516174 @default.
- W1994408308 cites W2066060574 @default.
- W1994408308 cites W2067634431 @default.
- W1994408308 cites W2075793077 @default.
- W1994408308 cites W2087531547 @default.
- W1994408308 cites W2140226655 @default.
- W1994408308 cites W2142165203 @default.
- W1994408308 cites W2143981217 @default.
- W1994408308 cites W2148941593 @default.
- W1994408308 cites W2949157184 @default.
- W1994408308 cites W2949688938 @default.
- W1994408308 cites W2953017331 @default.
- W1994408308 cites W3005169878 @default.
- W1994408308 cites W8108495 @default.
- W1994408308 cites W86829267 @default.
- W1994408308 doi "https://doi.org/10.1021/ja0040823" @default.
- W1994408308 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11439050" @default.
- W1994408308 hasPublicationYear "2001" @default.
- W1994408308 type Work @default.
- W1994408308 sameAs 1994408308 @default.
- W1994408308 citedByCount "46" @default.
- W1994408308 countsByYear W19944083082012 @default.
- W1994408308 countsByYear W19944083082014 @default.
- W1994408308 countsByYear W19944083082015 @default.
- W1994408308 countsByYear W19944083082016 @default.
- W1994408308 countsByYear W19944083082017 @default.
- W1994408308 countsByYear W19944083082018 @default.
- W1994408308 countsByYear W19944083082020 @default.
- W1994408308 countsByYear W19944083082021 @default.
- W1994408308 countsByYear W19944083082023 @default.
- W1994408308 crossrefType "journal-article" @default.
- W1994408308 hasAuthorship W1994408308A5001252564 @default.
- W1994408308 hasAuthorship W1994408308A5046721974 @default.
- W1994408308 hasAuthorship W1994408308A5047934483 @default.
- W1994408308 hasAuthorship W1994408308A5066671377 @default.
- W1994408308 hasConcept C14158195 @default.
- W1994408308 hasConcept C147597530 @default.
- W1994408308 hasConcept C147789679 @default.
- W1994408308 hasConcept C155647269 @default.
- W1994408308 hasConcept C161790260 @default.
- W1994408308 hasConcept C178790620 @default.
- W1994408308 hasConcept C185592680 @default.
- W1994408308 hasConcept C2777336512 @default.
- W1994408308 hasConcept C2779607525 @default.
- W1994408308 hasConcept C2781442258 @default.
- W1994408308 hasConcept C32909587 @default.
- W1994408308 hasConcept C40875361 @default.
- W1994408308 hasConcept C45119746 @default.
- W1994408308 hasConcept C54355233 @default.
- W1994408308 hasConcept C59759590 @default.
- W1994408308 hasConcept C65024703 @default.
- W1994408308 hasConcept C75473681 @default.
- W1994408308 hasConcept C86803240 @default.
- W1994408308 hasConcept C89031862 @default.
- W1994408308 hasConcept C92832382 @default.
- W1994408308 hasConceptScore W1994408308C14158195 @default.
- W1994408308 hasConceptScore W1994408308C147597530 @default.
- W1994408308 hasConceptScore W1994408308C147789679 @default.
- W1994408308 hasConceptScore W1994408308C155647269 @default.
- W1994408308 hasConceptScore W1994408308C161790260 @default.
- W1994408308 hasConceptScore W1994408308C178790620 @default.
- W1994408308 hasConceptScore W1994408308C185592680 @default.
- W1994408308 hasConceptScore W1994408308C2777336512 @default.
- W1994408308 hasConceptScore W1994408308C2779607525 @default.
- W1994408308 hasConceptScore W1994408308C2781442258 @default.
- W1994408308 hasConceptScore W1994408308C32909587 @default.
- W1994408308 hasConceptScore W1994408308C40875361 @default.
- W1994408308 hasConceptScore W1994408308C45119746 @default.
- W1994408308 hasConceptScore W1994408308C54355233 @default.
- W1994408308 hasConceptScore W1994408308C59759590 @default.