FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2020691854> ?p ?o ?g. }

• W2020691854 endingPage "237" @default.
• W2020691854 startingPage "228" @default.
• W2020691854 abstract "Possible reaction mechanisms of 1,3-silyl and 1,3-hydrogen thermal rearrangements of trimethylsilyl-1-pyrazoline and its model systems were theoretically explored using B3LYP, MP2, CR-CCSD(T), CASSCF(6,5), and MRMP2(6,5) theories. Nitrogen substitution at the center position of allylic moiety turned out to have a special stabilizing effect on diradical intermediates, allowing a stepwise pathway. This substitutional effect was attributed to the nitrogen lone pair electrons, which form strong pi-conjugations with diradicals. The second nitrogen substitution at the terminal allylic position selectively reduces the reaction barrier of antarafacial retention pathway, creating a competition between concerted and stepwise channels. The introduction of a five-membered ring imposes ring strain on the allylic moiety and increases steric hindrance, allowing no antarafacial channels. The combined effect of the nitrogen substitution and the five-membered ring further removes the possibility of concerted reaction pathways. Therefore 1,3-silyl migrations of 3-trimethylsilyl-1-pyrazoline were found to occur only through stepwise mechanisms, implying that the Woodward-Hoffmann rule is not operative. The 1,3-hydrogen migration also occur via a stepwise mechanism; however, it would not occur easily because its reaction barrier is much higher than that of 1,3-silyl migrations. Current study shows that a stepwise mechanism can be the dominant reaction pathway of some particular [1,3]-sigmatropic rearrangements." @default.
• W2020691854 created "2016-06-24" @default.
• W2020691854 creator A5003906481 @default.
• W2020691854 creator A5013079642 @default.
• W2020691854 creator A5040524355 @default.
• W2020691854 creator A5063788229 @default.
• W2020691854 date "2005-12-05" @default.
• W2020691854 modified "2023-09-30" @default.
• W2020691854 title "A theoretical study of thermal [1,3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: Concerted vs. stepwise mechanisms" @default.
• W2020691854 cites W1531786777 @default.
• W2020691854 cites W1546349889 @default.
• W2020691854 cites W1965322079 @default.
• W2020691854 cites W1969316698 @default.
• W2020691854 cites W1971046098 @default.
• W2020691854 cites W1971275758 @default.
• W2020691854 cites W1975708211 @default.
• W2020691854 cites W1984139317 @default.
• W2020691854 cites W1993308157 @default.
• W2020691854 cites W2015461021 @default.
• W2020691854 cites W2016841413 @default.
• W2020691854 cites W2022950330 @default.
• W2020691854 cites W2029453509 @default.
• W2020691854 cites W2041197135 @default.
• W2020691854 cites W2044940178 @default.
• W2020691854 cites W2045262057 @default.
• W2020691854 cites W2046412723 @default.
• W2020691854 cites W2048706513 @default.
• W2020691854 cites W2053337631 @default.
• W2020691854 cites W2059366002 @default.
• W2020691854 cites W2068474360 @default.
• W2020691854 cites W2071682679 @default.
• W2020691854 cites W2077205326 @default.
• W2020691854 cites W2084653016 @default.
• W2020691854 cites W2100456799 @default.
• W2020691854 cites W2143981217 @default.
• W2020691854 cites W2148284063 @default.
• W2020691854 cites W2157998589 @default.
• W2020691854 cites W2314371874 @default.
• W2020691854 cites W2395820149 @default.
• W2020691854 cites W2952594944 @default.
• W2020691854 cites W3004895013 @default.
• W2020691854 cites W3005323625 @default.
• W2020691854 doi "https://doi.org/10.1002/jcc.20324" @default.
• W2020691854 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16331643" @default.
• W2020691854 hasPublicationYear "2005" @default.
• W2020691854 type Work @default.
• W2020691854 sameAs 2020691854 @default.
• W2020691854 citedByCount "6" @default.
• W2020691854 countsByYear W20206918542016 @default.
• W2020691854 countsByYear W20206918542019 @default.
• W2020691854 countsByYear W20206918542020 @default.
• W2020691854 crossrefType "journal-article" @default.
• W2020691854 hasAuthorship W2020691854A5003906481 @default.
• W2020691854 hasAuthorship W2020691854A5013079642 @default.
• W2020691854 hasAuthorship W2020691854A5040524355 @default.
• W2020691854 hasAuthorship W2020691854A5063788229 @default.
• W2020691854 hasConcept C111185830 @default.
• W2020691854 hasConcept C117633835 @default.
• W2020691854 hasConcept C120095180 @default.
• W2020691854 hasConcept C121332964 @default.
• W2020691854 hasConcept C135502975 @default.
• W2020691854 hasConcept C147597530 @default.
• W2020691854 hasConcept C148898269 @default.
• W2020691854 hasConcept C155647269 @default.
• W2020691854 hasConcept C161790260 @default.
• W2020691854 hasConcept C178790620 @default.
• W2020691854 hasConcept C181500209 @default.
• W2020691854 hasConcept C185544564 @default.
• W2020691854 hasConcept C185592680 @default.
• W2020691854 hasConcept C193609823 @default.
• W2020691854 hasConcept C201194858 @default.
• W2020691854 hasConcept C2776568683 @default.
• W2020691854 hasConcept C2777000832 @default.
• W2020691854 hasConcept C32909587 @default.
• W2020691854 hasConcept C33062035 @default.
• W2020691854 hasConcept C46000676 @default.
• W2020691854 hasConcept C5304478 @default.
• W2020691854 hasConcept C58590140 @default.
• W2020691854 hasConcept C62520636 @default.
• W2020691854 hasConcept C71240020 @default.
• W2020691854 hasConcept C75473681 @default.
• W2020691854 hasConcept C93391505 @default.
• W2020691854 hasConceptScore W2020691854C111185830 @default.
• W2020691854 hasConceptScore W2020691854C117633835 @default.
• W2020691854 hasConceptScore W2020691854C120095180 @default.
• W2020691854 hasConceptScore W2020691854C121332964 @default.
• W2020691854 hasConceptScore W2020691854C135502975 @default.
• W2020691854 hasConceptScore W2020691854C147597530 @default.
• W2020691854 hasConceptScore W2020691854C148898269 @default.
• W2020691854 hasConceptScore W2020691854C155647269 @default.
• W2020691854 hasConceptScore W2020691854C161790260 @default.
• W2020691854 hasConceptScore W2020691854C178790620 @default.
• W2020691854 hasConceptScore W2020691854C181500209 @default.
• W2020691854 hasConceptScore W2020691854C185544564 @default.
• W2020691854 hasConceptScore W2020691854C185592680 @default.
• W2020691854 hasConceptScore W2020691854C193609823 @default.
• W2020691854 hasConceptScore W2020691854C201194858 @default.
• W2020691854 hasConceptScore W2020691854C2776568683 @default.

• next