FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2995670653> ?p ?o ?g. }

• W2995670653 endingPage "408" @default.
• W2995670653 startingPage "395" @default.
• W2995670653 abstract "The mechanisms for the reaction between diphenylamine and diethyl 2-phenylmalonate were investigated using M06-2X-D3/6-31+G(d,p) method and level, and the SMD model was applied to simulate the solvent effect. The computational results suggested that diphenylamine and diethyl 2-phenylmalonate can convert into 4-hydroxy-1,3-diphenylquinolin-2(1H)-one via a series of reactions (addition reaction, dealcoholization reaction, enolization reaction, dealcoholization reaction, ring-closure reaction, and H-shift reaction). And H2O, as the catalyst, can play an important role to promote these reactions. In the following reaction, there are two paths to yield the second product 3-chloro-1,3-diphenylquinoline-2,4(1H,3H)-dione and the computational results indicated that the first path (blue line) with the rate-determining step of 24.9 kcal/mol is favorable. With the participation of methanamine, a SN2 reaction happened and the third product 3-(methylamino)-1,3-diphenylquinoline-2,4(1H,3H)-dione had been yielded in the effect of methanamine or Cl anion. The analysis of Gibbs free energy surfaces shows that methanamine is better than Cl anion to extract the proton via an exothermic reaction. Finally, the third product 3-(methylamino)-1,3-diphenylquinoline-2,4(1H,3H)-dione would go through a ring-enlargement reaction, promoted by base (TMG or Triton B), to yield the final product. The computational results demonstrated that this reaction can release much energy with Triton B than that with TMG. And the energy of the highest point is 10.1 kcal/mol (16.8 kcal/mol), which can readily occur at the room temperature. The results could provide valuable insights into these types of interactions and related ones." @default.
• W2995670653 created "2019-12-26" @default.
• W2995670653 creator A5049680701 @default.
• W2995670653 creator A5068682561 @default.
• W2995670653 date "2019-12-19" @default.
• W2995670653 modified "2023-09-25" @default.
• W2995670653 title "Mechanistic Study of 1,4-Benzodiazepine-2,5-diones from Diphenylamine and Diethyl 2-Phenylmalonate by Density Functional Theory" @default.
• W2995670653 cites W1968511284 @default.
• W2995670653 cites W1986758946 @default.
• W2995670653 cites W1990272347 @default.
• W2995670653 cites W1992173555 @default.
• W2995670653 cites W1992933765 @default.
• W2995670653 cites W1995827242 @default.
• W2995670653 cites W1997757782 @default.
• W2995670653 cites W1999130860 @default.
• W2995670653 cites W2006403673 @default.
• W2995670653 cites W2009458392 @default.
• W2995670653 cites W2011215428 @default.
• W2995670653 cites W2014767176 @default.
• W2995670653 cites W2017957084 @default.
• W2995670653 cites W2019845694 @default.
• W2995670653 cites W2020278186 @default.
• W2995670653 cites W2024019571 @default.
• W2995670653 cites W2030082437 @default.
• W2995670653 cites W2032224216 @default.
• W2995670653 cites W2056422776 @default.
• W2995670653 cites W2064659750 @default.
• W2995670653 cites W2071227523 @default.
• W2995670653 cites W2071331143 @default.
• W2995670653 cites W2071955309 @default.
• W2995670653 cites W2077796804 @default.
• W2995670653 cites W2090762286 @default.
• W2995670653 cites W2097858803 @default.
• W2995670653 cites W2101958915 @default.
• W2995670653 cites W2127647075 @default.
• W2995670653 cites W2148373663 @default.
• W2995670653 cites W2150697053 @default.
• W2995670653 cites W2155782154 @default.
• W2995670653 cites W2180505035 @default.
• W2995670653 cites W2203760864 @default.
• W2995670653 cites W2543437822 @default.
• W2995670653 cites W2742346239 @default.
• W2995670653 cites W2748780514 @default.
• W2995670653 cites W2751893985 @default.
• W2995670653 cites W2771060306 @default.
• W2995670653 cites W2804047470 @default.
• W2995670653 cites W2847541485 @default.
• W2995670653 cites W2884844042 @default.
• W2995670653 cites W2885026610 @default.
• W2995670653 cites W2889632453 @default.
• W2995670653 cites W2900828105 @default.
• W2995670653 cites W2903355023 @default.
• W2995670653 cites W2904803142 @default.
• W2995670653 cites W2909243817 @default.
• W2995670653 cites W2949368736 @default.
• W2995670653 cites W3081595573 @default.
• W2995670653 doi "https://doi.org/10.1021/acs.jpca.9b10662" @default.
• W2995670653 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31856564" @default.
• W2995670653 hasPublicationYear "2019" @default.
• W2995670653 type Work @default.
• W2995670653 sameAs 2995670653 @default.
• W2995670653 citedByCount "7" @default.
• W2995670653 countsByYear W29956706532020 @default.
• W2995670653 countsByYear W29956706532021 @default.
• W2995670653 countsByYear W29956706532022 @default.
• W2995670653 crossrefType "journal-article" @default.
• W2995670653 hasAuthorship W2995670653A5049680701 @default.
• W2995670653 hasAuthorship W2995670653A5068682561 @default.
• W2995670653 hasConcept C121332964 @default.
• W2995670653 hasConcept C134121241 @default.
• W2995670653 hasConcept C146477669 @default.
• W2995670653 hasConcept C147597530 @default.
• W2995670653 hasConcept C155647269 @default.
• W2995670653 hasConcept C161790260 @default.
• W2995670653 hasConcept C178790620 @default.
• W2995670653 hasConcept C185592680 @default.
• W2995670653 hasConcept C2776721371 @default.
• W2995670653 hasConcept C2777040443 @default.
• W2995670653 hasConcept C45119746 @default.
• W2995670653 hasConcept C96765332 @default.
• W2995670653 hasConcept C97355855 @default.
• W2995670653 hasConceptScore W2995670653C121332964 @default.
• W2995670653 hasConceptScore W2995670653C134121241 @default.
• W2995670653 hasConceptScore W2995670653C146477669 @default.
• W2995670653 hasConceptScore W2995670653C147597530 @default.
• W2995670653 hasConceptScore W2995670653C155647269 @default.
• W2995670653 hasConceptScore W2995670653C161790260 @default.
• W2995670653 hasConceptScore W2995670653C178790620 @default.
• W2995670653 hasConceptScore W2995670653C185592680 @default.
• W2995670653 hasConceptScore W2995670653C2776721371 @default.
• W2995670653 hasConceptScore W2995670653C2777040443 @default.
• W2995670653 hasConceptScore W2995670653C45119746 @default.
• W2995670653 hasConceptScore W2995670653C96765332 @default.
• W2995670653 hasConceptScore W2995670653C97355855 @default.
• W2995670653 hasIssue "2" @default.
• W2995670653 hasLocation W29956706531 @default.
• W2995670653 hasLocation W29956706532 @default.
• W2995670653 hasOpenAccess W2995670653 @default.

• next