Matches in SemOpenAlex for { <https://semopenalex.org/work/W1976558839> ?p ?o ?g. }
- W1976558839 endingPage "487" @default.
- W1976558839 startingPage "479" @default.
- W1976558839 abstract "The effect of correlation energy, basis set size, zero-point energy (ZPE) correction, and solvation on the reaction mechanism of the ketene–imine cycloaddition reaction has been investigated. The electrostatic solvent effect was studied with a self-consistent reaction field method in which the solvation energy is obtained using a multipole expansion of the molecular charge distribution. The ab initio results have been analyzed by means of a theoretical method based on the expansion of the MOs of the supermolecule in terms of those of the reactants and the performance of the configuration analysis. In gas phase, due to the correlation energy and/or the ZPE corrections, the reaction is predicted to be a one-step process. In solution, the stabilization of the charge-transferred configurations results in the occurrence of a very stable, Zwitterionic intermediate giving a two-step mechanism. © 1994 by John Wiley & Sons, Inc." @default.
- W1976558839 created "2016-06-24" @default.
- W1976558839 creator A5001989466 @default.
- W1976558839 creator A5003464837 @default.
- W1976558839 creator A5019694657 @default.
- W1976558839 creator A5043454121 @default.
- W1976558839 creator A5052009030 @default.
- W1976558839 creator A5082092919 @default.
- W1976558839 date "1994-05-01" @default.
- W1976558839 modified "2023-10-16" @default.
- W1976558839 title "Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition" @default.
- W1976558839 cites W1970508143 @default.
- W1976558839 cites W1972072636 @default.
- W1976558839 cites W1978533289 @default.
- W1976558839 cites W1980870193 @default.
- W1976558839 cites W1981607075 @default.
- W1976558839 cites W1992378478 @default.
- W1976558839 cites W1996573441 @default.
- W1976558839 cites W1997376773 @default.
- W1976558839 cites W1998699452 @default.
- W1976558839 cites W2000089015 @default.
- W1976558839 cites W2001489931 @default.
- W1976558839 cites W2003364926 @default.
- W1976558839 cites W2005285927 @default.
- W1976558839 cites W2007464721 @default.
- W1976558839 cites W2011693545 @default.
- W1976558839 cites W2011798115 @default.
- W1976558839 cites W2014067252 @default.
- W1976558839 cites W2014147806 @default.
- W1976558839 cites W2014187974 @default.
- W1976558839 cites W2023226641 @default.
- W1976558839 cites W2023329300 @default.
- W1976558839 cites W2025343510 @default.
- W1976558839 cites W2029581677 @default.
- W1976558839 cites W2037117988 @default.
- W1976558839 cites W2038018535 @default.
- W1976558839 cites W2039984437 @default.
- W1976558839 cites W2051968588 @default.
- W1976558839 cites W2056706238 @default.
- W1976558839 cites W2059466898 @default.
- W1976558839 cites W2060671473 @default.
- W1976558839 cites W2066731622 @default.
- W1976558839 cites W2074243376 @default.
- W1976558839 cites W2077956331 @default.
- W1976558839 cites W2083547109 @default.
- W1976558839 cites W2095208773 @default.
- W1976558839 cites W2095229878 @default.
- W1976558839 cites W2095474273 @default.
- W1976558839 cites W2096185875 @default.
- W1976558839 cites W2133524519 @default.
- W1976558839 cites W2169655552 @default.
- W1976558839 cites W2274693948 @default.
- W1976558839 cites W2624781823 @default.
- W1976558839 cites W2951153431 @default.
- W1976558839 cites W3005051657 @default.
- W1976558839 cites W392216590 @default.
- W1976558839 cites W4206014755 @default.
- W1976558839 cites W4247672997 @default.
- W1976558839 doi "https://doi.org/10.1002/jcc.540150502" @default.
- W1976558839 hasPublicationYear "1994" @default.
- W1976558839 type Work @default.
- W1976558839 sameAs 1976558839 @default.
- W1976558839 citedByCount "47" @default.
- W1976558839 countsByYear W19765588392017 @default.
- W1976558839 countsByYear W19765588392018 @default.
- W1976558839 countsByYear W19765588392020 @default.
- W1976558839 countsByYear W19765588392022 @default.
- W1976558839 crossrefType "journal-article" @default.
- W1976558839 hasAuthorship W1976558839A5001989466 @default.
- W1976558839 hasAuthorship W1976558839A5003464837 @default.
- W1976558839 hasAuthorship W1976558839A5019694657 @default.
- W1976558839 hasAuthorship W1976558839A5043454121 @default.
- W1976558839 hasAuthorship W1976558839A5052009030 @default.
- W1976558839 hasAuthorship W1976558839A5082092919 @default.
- W1976558839 hasConcept C121332964 @default.
- W1976558839 hasConcept C132439834 @default.
- W1976558839 hasConcept C147597530 @default.
- W1976558839 hasConcept C148093993 @default.
- W1976558839 hasConcept C152365726 @default.
- W1976558839 hasConcept C161790260 @default.
- W1976558839 hasConcept C178790620 @default.
- W1976558839 hasConcept C185592680 @default.
- W1976558839 hasConcept C19144061 @default.
- W1976558839 hasConcept C2776573223 @default.
- W1976558839 hasConcept C2778874822 @default.
- W1976558839 hasConcept C2779664164 @default.
- W1976558839 hasConcept C2780471494 @default.
- W1976558839 hasConcept C2781442258 @default.
- W1976558839 hasConcept C32909587 @default.
- W1976558839 hasConcept C52765159 @default.
- W1976558839 hasConcept C62520636 @default.
- W1976558839 hasConcept C65024703 @default.
- W1976558839 hasConcept C65956243 @default.
- W1976558839 hasConceptScore W1976558839C121332964 @default.
- W1976558839 hasConceptScore W1976558839C132439834 @default.
- W1976558839 hasConceptScore W1976558839C147597530 @default.
- W1976558839 hasConceptScore W1976558839C148093993 @default.
- W1976558839 hasConceptScore W1976558839C152365726 @default.