FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017613503> ?p ?o ?g. }

• W2017613503 endingPage "12106" @default.
• W2017613503 startingPage "12099" @default.
• W2017613503 abstract "The mechanism of the Beckmann rearrangement (BR) catalyzed by the ZSM-5 zeolite has been investigated by both the quantum cluster and embedded cluster approaches at the B3LYP level of theory using the 6-31G(d,p) basis set. Single-point calculations were carried out at the MP2/6-311G(d,p) level of theory to improve energetic properties. The embedded cluster model suggests that the initial step of the Beckmann rearrangement is not the O-protonated oxime but the N-protonated oxime. The energy barriers derived from the proton shuttle of the N-bound to the O-bound isomer are determined to be ∼99 and ∼40 kJ/mol for the embedded cluster and quantum cluster approaches, respectively. The difference in the activation energy is due mainly to the effect of the Madelung potential from the zeolite framework. The next step is the rearrangement step, which is the transformation of the O-protonated oxime to be an enol-formed amide compound, formimidic acid. The activation energy, at the rearrangement step, is calculated to be ∼125 and ∼270 kJ/mol for the embedded cluster and quantum cluster approaches, respectively. The final step is the tautomerization step which transforms the enol-form to the keto-form, formamide compound. The energy barrier for tautomerization is calculated to be 123 and 151 kJ/mol for the embedded cluster and quantum cluster approaches, respectively. These calculated results suggest that the rate-determining step of the vapor phase of the Beckmann rearrangement on H-ZSM-5 is the rearrangement or tautomerization step." @default.
• W2017613503 created "2016-06-24" @default.
• W2017613503 creator A5003532951 @default.
• W2017613503 creator A5021302633 @default.
• W2017613503 creator A5026596166 @default.
• W2017613503 date "2005-06-01" @default.
• W2017613503 modified "2023-10-03" @default.
• W2017613503 title "Density Functional Study of the Mechanism of the Beckmann Rearrangement Catalyzed by H-ZSM-5: A Cluster and Embedded Cluster Study" @default.
• W2017613503 cites W1964743079 @default.
• W2017613503 cites W1966962500 @default.
• W2017613503 cites W1969243672 @default.
• W2017613503 cites W1972573875 @default.
• W2017613503 cites W1976120301 @default.
• W2017613503 cites W1978338966 @default.
• W2017613503 cites W1986254351 @default.
• W2017613503 cites W1993309831 @default.
• W2017613503 cites W1995992861 @default.
• W2017613503 cites W1997654088 @default.
• W2017613503 cites W2000500625 @default.
• W2017613503 cites W2003657142 @default.
• W2017613503 cites W2004212223 @default.
• W2017613503 cites W2004272052 @default.
• W2017613503 cites W2008740888 @default.
• W2017613503 cites W2010721626 @default.
• W2017613503 cites W2015329877 @default.
• W2017613503 cites W2018795958 @default.
• W2017613503 cites W2019183583 @default.
• W2017613503 cites W2019895070 @default.
• W2017613503 cites W2027150074 @default.
• W2017613503 cites W2031366377 @default.
• W2017613503 cites W2031658365 @default.
• W2017613503 cites W2032333307 @default.
• W2017613503 cites W2034543419 @default.
• W2017613503 cites W2036126398 @default.
• W2017613503 cites W2037254453 @default.
• W2017613503 cites W2040169705 @default.
• W2017613503 cites W2043799900 @default.
• W2017613503 cites W2044549019 @default.
• W2017613503 cites W2045783866 @default.
• W2017613503 cites W2048051775 @default.
• W2017613503 cites W2053652052 @default.
• W2017613503 cites W2054310929 @default.
• W2017613503 cites W2069694081 @default.
• W2017613503 cites W2072961745 @default.
• W2017613503 cites W2077363779 @default.
• W2017613503 cites W2077376429 @default.
• W2017613503 cites W2080466825 @default.
• W2017613503 cites W2090824620 @default.
• W2017613503 cites W2094310665 @default.
• W2017613503 cites W2104994649 @default.
• W2017613503 cites W2124584566 @default.
• W2017613503 cites W2128072266 @default.
• W2017613503 cites W2142885895 @default.
• W2017613503 cites W2171514148 @default.
• W2017613503 cites W2320820857 @default.
• W2017613503 cites W2321662664 @default.
• W2017613503 cites W2321735035 @default.
• W2017613503 cites W292483578 @default.
• W2017613503 cites W4245226226 @default.
• W2017613503 doi "https://doi.org/10.1021/jp045135w" @default.
• W2017613503 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16852493" @default.
• W2017613503 hasPublicationYear "2005" @default.
• W2017613503 type Work @default.
• W2017613503 sameAs 2017613503 @default.
• W2017613503 citedByCount "22" @default.
• W2017613503 countsByYear W20176135032012 @default.
• W2017613503 countsByYear W20176135032013 @default.
• W2017613503 countsByYear W20176135032014 @default.
• W2017613503 countsByYear W20176135032015 @default.
• W2017613503 countsByYear W20176135032016 @default.
• W2017613503 countsByYear W20176135032017 @default.
• W2017613503 crossrefType "journal-article" @default.
• W2017613503 hasAuthorship W2017613503A5003532951 @default.
• W2017613503 hasAuthorship W2017613503A5021302633 @default.
• W2017613503 hasAuthorship W2017613503A5026596166 @default.
• W2017613503 hasConcept C111233374 @default.
• W2017613503 hasConcept C145148216 @default.
• W2017613503 hasConcept C147597530 @default.
• W2017613503 hasConcept C147789679 @default.
• W2017613503 hasConcept C152365726 @default.
• W2017613503 hasConcept C155647269 @default.
• W2017613503 hasConcept C161790260 @default.
• W2017613503 hasConcept C164866538 @default.
• W2017613503 hasConcept C178790620 @default.
• W2017613503 hasConcept C185592680 @default.
• W2017613503 hasConcept C199360897 @default.
• W2017613503 hasConcept C2777495281 @default.
• W2017613503 hasConcept C2779648554 @default.
• W2017613503 hasConcept C2781033381 @default.
• W2017613503 hasConcept C30095370 @default.
• W2017613503 hasConcept C41008148 @default.
• W2017613503 hasConcept C71240020 @default.
• W2017613503 hasConcept C89031862 @default.
• W2017613503 hasConcept C95121573 @default.
• W2017613503 hasConceptScore W2017613503C111233374 @default.
• W2017613503 hasConceptScore W2017613503C145148216 @default.
• W2017613503 hasConceptScore W2017613503C147597530 @default.
• W2017613503 hasConceptScore W2017613503C147789679 @default.

• next