FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2954441255> ?p ?o ?g. }

• W2954441255 endingPage "111" @default.
• W2954441255 startingPage "100" @default.
• W2954441255 abstract "The molecular system 2-Phenylethyl (2E)-3-(1-benzenesulfonyl-4,5-dihydroxyphenyl) acrylate (BSCAPE) is a phenolic acid that covers a large spectrum of biological properties. The investigations of solvation and oxidation processes of BSCAPE molecule by computational means were the challenge of this present work. Water was required for solvation throughout the work. The explicit H2O were sequentially added to form the complexes BSCAPE(H2O)n=0-11. The discrete - continuum model was at the heart of this work. DFT and TD-DFT both associated to the continuum model SMD were required. Hence, the structures, the solvation energies, the energies of solute - solvent electron transfer (SSET), the ionisation potential (IP), and the UV-vis spectra were studied. It comes out that, the structure of the CAPE part included in BSCAPE agrees well with the available experimental values of CAPE but with a minor influence due to the presence of benzensulfonyl group. The enthalpy and free energy of solvation increase linearly with nH2O. The global reactivity indexes were assessed to appreciate the oxidation of BSCAPE. The latter quality was strongly assessed by the enthalpy and free energy of SSET and IP. The SSET potential increase with nH2O and the size of water clusters. The values 723.16 and 711.62 kJ/mol were found for enthalpy and free energy of IP respectively. Then in aqueous solution, the results fall down and upon addition of nH2O, they approach gas phase value for 11H2O and still are not stabilized. Therefore, the resistance to oxidation starts to raise at this level. Elsewhere, the UV-vis spectra of BSCAPE present four important peaks about 279.3, 234.8, 208.4 and 199.4 nm in gaseous state. The excitation shifts to the red as the number of H2O increase. Their oscillator strengths also increase with solvation." @default.
• W2954441255 created "2019-07-12" @default.
• W2954441255 creator A5002076360 @default.
• W2954441255 creator A5050804368 @default.
• W2954441255 creator A5078079586 @default.
• W2954441255 creator A5090613613 @default.
• W2954441255 date "2019-11-01" @default.
• W2954441255 modified "2023-09-24" @default.
• W2954441255 title "Thermodynamic of solvation, solute – Solvent electron transfer and ionization potential of BSCAPE molecule and its UV–vis spectra in aqueous solution" @default.
• W2954441255 cites W1848232804 @default.
• W2954441255 cites W1906740395 @default.
• W2954441255 cites W1965173894 @default.
• W2954441255 cites W1972233436 @default.
• W2954441255 cites W1972295548 @default.
• W2954441255 cites W1973791978 @default.
• W2954441255 cites W1989704985 @default.
• W2954441255 cites W1997151511 @default.
• W2954441255 cites W2001014236 @default.
• W2954441255 cites W2001150151 @default.
• W2954441255 cites W2005504397 @default.
• W2954441255 cites W2011215428 @default.
• W2954441255 cites W2011241123 @default.
• W2954441255 cites W2023271753 @default.
• W2954441255 cites W2024290318 @default.
• W2954441255 cites W2033990154 @default.
• W2954441255 cites W2036431015 @default.
• W2954441255 cites W2038083805 @default.
• W2954441255 cites W2040270316 @default.
• W2954441255 cites W2042886727 @default.
• W2954441255 cites W2046412723 @default.
• W2954441255 cites W2055639835 @default.
• W2954441255 cites W2058363175 @default.
• W2954441255 cites W2058398316 @default.
• W2954441255 cites W2058834481 @default.
• W2954441255 cites W2058848030 @default.
• W2954441255 cites W2061440681 @default.
• W2954441255 cites W2067011309 @default.
• W2954441255 cites W2086957099 @default.
• W2954441255 cites W2093619106 @default.
• W2954441255 cites W2100030276 @default.
• W2954441255 cites W2120436453 @default.
• W2954441255 cites W2132973398 @default.
• W2954441255 cites W2150195378 @default.
• W2954441255 cites W2159791760 @default.
• W2954441255 cites W2167435874 @default.
• W2954441255 cites W2171445884 @default.
• W2954441255 cites W2194764709 @default.
• W2954441255 cites W2319007075 @default.
• W2954441255 cites W2415036177 @default.
• W2954441255 cites W2465226221 @default.
• W2954441255 cites W2517088325 @default.
• W2954441255 cites W2598256045 @default.
• W2954441255 cites W2765818057 @default.
• W2954441255 cites W3144642009 @default.
• W2954441255 cites W4231649355 @default.
• W2954441255 cites W73583073 @default.
• W2954441255 cites W910190185 @default.
• W2954441255 doi "https://doi.org/10.1016/j.jmgm.2019.06.016" @default.
• W2954441255 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31349123" @default.
• W2954441255 hasPublicationYear "2019" @default.
• W2954441255 type Work @default.
• W2954441255 sameAs 2954441255 @default.
• W2954441255 citedByCount "4" @default.
• W2954441255 countsByYear W29544412552021 @default.
• W2954441255 countsByYear W29544412552022 @default.
• W2954441255 crossrefType "journal-article" @default.
• W2954441255 hasAuthorship W2954441255A5002076360 @default.
• W2954441255 hasAuthorship W2954441255A5050804368 @default.
• W2954441255 hasAuthorship W2954441255A5078079586 @default.
• W2954441255 hasAuthorship W2954441255A5090613613 @default.
• W2954441255 hasConcept C121332964 @default.
• W2954441255 hasConcept C145148216 @default.
• W2954441255 hasConcept C147192597 @default.
• W2954441255 hasConcept C147597530 @default.
• W2954441255 hasConcept C147789679 @default.
• W2954441255 hasConcept C148093993 @default.
• W2954441255 hasConcept C178790620 @default.
• W2954441255 hasConcept C184651966 @default.
• W2954441255 hasConcept C185592680 @default.
• W2954441255 hasConcept C198291218 @default.
• W2954441255 hasConcept C2780471494 @default.
• W2954441255 hasConcept C3288061 @default.
• W2954441255 hasConcept C32909587 @default.
• W2954441255 hasConcept C64147673 @default.
• W2954441255 hasConcept C97355855 @default.
• W2954441255 hasConceptScore W2954441255C121332964 @default.
• W2954441255 hasConceptScore W2954441255C145148216 @default.
• W2954441255 hasConceptScore W2954441255C147192597 @default.
• W2954441255 hasConceptScore W2954441255C147597530 @default.
• W2954441255 hasConceptScore W2954441255C147789679 @default.
• W2954441255 hasConceptScore W2954441255C148093993 @default.
• W2954441255 hasConceptScore W2954441255C178790620 @default.
• W2954441255 hasConceptScore W2954441255C184651966 @default.
• W2954441255 hasConceptScore W2954441255C185592680 @default.
• W2954441255 hasConceptScore W2954441255C198291218 @default.
• W2954441255 hasConceptScore W2954441255C2780471494 @default.
• W2954441255 hasConceptScore W2954441255C3288061 @default.
• W2954441255 hasConceptScore W2954441255C32909587 @default.

• next