FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386420160> ?p ?o ?g. }

• W4386420160 endingPage "115153" @default.
• W4386420160 startingPage "115153" @default.
• W4386420160 abstract "The importance of considering mutual polarization between the solute and solvent in the calculation of the ionization energy of the solute is investigated in this work. The symmetry-adapted cluster/configuration interaction methodology employing the single and double excitation operators (SAC-CI SD-R) using the ONIOM model was used to investigate the impact of mutual polarization between ascorbic acid (ASA) as a solute and water as a solvent on the ASA’s first ionization energy. For this purpose, only the water molecules, interacting directly and indirectly with each functional group of the ASA via hydrogen bonding and located in the first and second coordination shells of solvent, were considered in the quantum mechanics (QM) layer of the ONIOM model as well as ASA. To account for the mutual polarization between the ASA and water molecules of the first coordination shell, only one water molecule in the direct interaction, via hydrogen bonding, with each functional group of ASA was considered in the QM layer. In this case, the increase of the ionization energy of ASA was observed compared to when all of the water molecules of the first coordination shell are considered in the molecular mechanics (MM) layer of the ONIOM model. In the presence of the second coordination shell, the QM layer was extended in two ways to increase the extent of mutual polarization between the ASA and water: (a) considering one water chain for each functional group of ASA while for the rest of the ASA’s functional groups, only one water molecule was considered in the QM layer. (b) Increasing the number of water chains interacting with the functional groups of ASA in the QM layer to increase the size of the QM layer. In case (a), the increase of the first ionization energy of ASA was seen except for when a water chain is considered for the C = O functional group which results in a decrease in the ionization energy. In case (b) the increase in the number of water chains in the QM layer was accompanied by an increase in the first ionization energy of ASA. Also, considering the effect of the water molecules after the second coordination shell as a non-equilibrium polarized continuum model (PCM) showed a decrease in the ionization energy. Natural bonding orbital (NBO) calculations showed that the variation of the ASA’s first ionization energy due to hydrogen bonding is due to a change in the charge delocalization from the πC=C of ASA, its high-occupied molecular orbital (HOMO), to its vacant non-Lewis orbitals." @default.
• W4386420160 created "2023-09-05" @default.
• W4386420160 creator A5038563354 @default.
• W4386420160 creator A5039810933 @default.
• W4386420160 date "2024-01-01" @default.
• W4386420160 modified "2023-09-27" @default.
• W4386420160 title "Investigation of the effect of polarization between a solvated biomolecule and solvent on the biomolecule ionization energy using the SAC-CI calculations in the ONIOM scheme: Ascorbic acid in water" @default.
• W4386420160 cites W1031578623 @default.
• W4386420160 cites W1976499671 @default.
• W4386420160 cites W1981974831 @default.
• W4386420160 cites W1990186866 @default.
• W4386420160 cites W1997103302 @default.
• W4386420160 cites W1997151511 @default.
• W4386420160 cites W1997464118 @default.
• W4386420160 cites W2010253384 @default.
• W4386420160 cites W2021908552 @default.
• W4386420160 cites W2026467865 @default.
• W4386420160 cites W2033847015 @default.
• W4386420160 cites W2035687084 @default.
• W4386420160 cites W2039322371 @default.
• W4386420160 cites W2042233852 @default.
• W4386420160 cites W2044961513 @default.
• W4386420160 cites W2053717847 @default.
• W4386420160 cites W2055563809 @default.
• W4386420160 cites W2069924395 @default.
• W4386420160 cites W2095145098 @default.
• W4386420160 cites W2133184952 @default.
• W4386420160 cites W2290836807 @default.
• W4386420160 cites W2315119263 @default.
• W4386420160 cites W2334540930 @default.
• W4386420160 cites W2339340320 @default.
• W4386420160 cites W2509058560 @default.
• W4386420160 cites W2561924157 @default.
• W4386420160 cites W2622037019 @default.
• W4386420160 cites W2962874643 @default.
• W4386420160 doi "https://doi.org/10.1016/j.jphotochem.2023.115153" @default.
• W4386420160 hasPublicationYear "2024" @default.
• W4386420160 type Work @default.
• W4386420160 citedByCount "0" @default.
• W4386420160 crossrefType "journal-article" @default.
• W4386420160 hasAuthorship W4386420160A5038563354 @default.
• W4386420160 hasAuthorship W4386420160A5039810933 @default.
• W4386420160 hasConcept C112887158 @default.
• W4386420160 hasConcept C145148216 @default.
• W4386420160 hasConcept C147597530 @default.
• W4386420160 hasConcept C147789679 @default.
• W4386420160 hasConcept C148093993 @default.
• W4386420160 hasConcept C149823470 @default.
• W4386420160 hasConcept C159467904 @default.
• W4386420160 hasConcept C178790620 @default.
• W4386420160 hasConcept C185592680 @default.
• W4386420160 hasConcept C198291218 @default.
• W4386420160 hasConcept C205049153 @default.
• W4386420160 hasConcept C2776165824 @default.
• W4386420160 hasConcept C2780471494 @default.
• W4386420160 hasConcept C2986274086 @default.
• W4386420160 hasConcept C31903555 @default.
• W4386420160 hasConcept C32909587 @default.
• W4386420160 hasConcept C49853544 @default.
• W4386420160 hasConcept C55493867 @default.
• W4386420160 hasConceptScore W4386420160C112887158 @default.
• W4386420160 hasConceptScore W4386420160C145148216 @default.
• W4386420160 hasConceptScore W4386420160C147597530 @default.
• W4386420160 hasConceptScore W4386420160C147789679 @default.
• W4386420160 hasConceptScore W4386420160C148093993 @default.
• W4386420160 hasConceptScore W4386420160C149823470 @default.
• W4386420160 hasConceptScore W4386420160C159467904 @default.
• W4386420160 hasConceptScore W4386420160C178790620 @default.
• W4386420160 hasConceptScore W4386420160C185592680 @default.
• W4386420160 hasConceptScore W4386420160C198291218 @default.
• W4386420160 hasConceptScore W4386420160C205049153 @default.
• W4386420160 hasConceptScore W4386420160C2776165824 @default.
• W4386420160 hasConceptScore W4386420160C2780471494 @default.
• W4386420160 hasConceptScore W4386420160C2986274086 @default.
• W4386420160 hasConceptScore W4386420160C31903555 @default.
• W4386420160 hasConceptScore W4386420160C32909587 @default.
• W4386420160 hasConceptScore W4386420160C49853544 @default.
• W4386420160 hasConceptScore W4386420160C55493867 @default.
• W4386420160 hasFunder F4320322864 @default.
• W4386420160 hasLocation W43864201601 @default.
• W4386420160 hasOpenAccess W4386420160 @default.
• W4386420160 hasPrimaryLocation W43864201601 @default.
• W4386420160 hasRelatedWork W1971639441 @default.
• W4386420160 hasRelatedWork W1988678591 @default.
• W4386420160 hasRelatedWork W2014955110 @default.
• W4386420160 hasRelatedWork W2046552244 @default.
• W4386420160 hasRelatedWork W2332974599 @default.
• W4386420160 hasRelatedWork W2503625833 @default.
• W4386420160 hasRelatedWork W2614023844 @default.
• W4386420160 hasRelatedWork W3091046663 @default.
• W4386420160 hasRelatedWork W4292003924 @default.
• W4386420160 hasRelatedWork W2052166419 @default.
• W4386420160 hasVolume "446" @default.
• W4386420160 isParatext "false" @default.
• W4386420160 isRetracted "false" @default.
• W4386420160 workType "article" @default.