FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2072760390> ?p ?o ?g. }

• W2072760390 endingPage "11109" @default.
• W2072760390 startingPage "11102" @default.
• W2072760390 abstract "The effect of solvent on the electronegativity, hardness, and condensed Fukui function, and atomic softness for a set of diatomic and small polyatomic molecules and ions has been studied using the effective fragment potential (EFP) model. The binding function was used for monitoring the solvation of the molecule. We do not observe a decrease in the HOMO−LUMO gap in the solvent. All anions show a significant change in the chemical potential. Both HOMO and LUMO energy levels decrease in the solvent phase as compared to the gas phase. For the major part of the acids, the increase in the LUMO orbital energy is larger than in the HOMO orbital energy. For the group of salts, we observe an increase in the LUMO energy level and a similar decrease in the HOMO energy level, resulting in a small change in the chemical potential. The importance of the change in the wave function upon solvation was shown through an analysis of the relaxation part in the hardness and condensed Fukui function. Very close values found for the same ions in molecules such as LiH, LiF, NaH, NaF, and LiF indicate that in these cases very good separated ion pairs are present." @default.
• W2072760390 created "2016-06-24" @default.
• W2072760390 creator A5003378724 @default.
• W2072760390 creator A5039531593 @default.
• W2072760390 creator A5083128866 @default.
• W2072760390 date "2001-11-17" @default.
• W2072760390 modified "2023-10-01" @default.
• W2072760390 title "Solvent Effect on Electronegativity, Hardness, Condensed Fukui Functions, and Softness, in a Large Series of Diatomic and Small Polyatomic Molecules: Use of the EFP Model" @default.
• W2072760390 cites W1969734282 @default.
• W2072760390 cites W1975413270 @default.
• W2072760390 cites W1981772893 @default.
• W2072760390 cites W1984007963 @default.
• W2072760390 cites W1987037080 @default.
• W2072760390 cites W1989704985 @default.
• W2072760390 cites W1999689701 @default.
• W2072760390 cites W2001284289 @default.
• W2072760390 cites W2007227364 @default.
• W2072760390 cites W2008708918 @default.
• W2072760390 cites W2009458392 @default.
• W2072760390 cites W2014180960 @default.
• W2072760390 cites W2016660168 @default.
• W2072760390 cites W2019232806 @default.
• W2072760390 cites W2022950330 @default.
• W2072760390 cites W2030082437 @default.
• W2072760390 cites W2031526239 @default.
• W2072760390 cites W2036503595 @default.
• W2072760390 cites W2044202126 @default.
• W2072760390 cites W2046944648 @default.
• W2072760390 cites W2057264744 @default.
• W2072760390 cites W2059472571 @default.
• W2072760390 cites W2060955206 @default.
• W2072760390 cites W2063152281 @default.
• W2072760390 cites W2065021335 @default.
• W2072760390 cites W2069557407 @default.
• W2072760390 cites W2074980249 @default.
• W2072760390 cites W2076341068 @default.
• W2072760390 cites W2078291655 @default.
• W2072760390 cites W2080740932 @default.
• W2072760390 cites W2081407458 @default.
• W2072760390 cites W2081503207 @default.
• W2072760390 cites W2083443003 @default.
• W2072760390 cites W2086338646 @default.
• W2072760390 cites W2088345021 @default.
• W2072760390 cites W2128332443 @default.
• W2072760390 cites W214727853 @default.
• W2072760390 cites W2214765908 @default.
• W2072760390 cites W2327222076 @default.
• W2072760390 cites W2331401785 @default.
• W2072760390 doi "https://doi.org/10.1021/jp012652v" @default.
• W2072760390 hasPublicationYear "2001" @default.
• W2072760390 type Work @default.
• W2072760390 sameAs 2072760390 @default.
• W2072760390 citedByCount "23" @default.
• W2072760390 countsByYear W20727603902012 @default.
• W2072760390 countsByYear W20727603902013 @default.
• W2072760390 countsByYear W20727603902015 @default.
• W2072760390 countsByYear W20727603902018 @default.
• W2072760390 countsByYear W20727603902019 @default.
• W2072760390 countsByYear W20727603902020 @default.
• W2072760390 countsByYear W20727603902021 @default.
• W2072760390 crossrefType "journal-article" @default.
• W2072760390 hasAuthorship W2072760390A5003378724 @default.
• W2072760390 hasAuthorship W2072760390A5039531593 @default.
• W2072760390 hasAuthorship W2072760390A5083128866 @default.
• W2072760390 hasConcept C111806078 @default.
• W2072760390 hasConcept C132439834 @default.
• W2072760390 hasConcept C14158195 @default.
• W2072760390 hasConcept C145148216 @default.
• W2072760390 hasConcept C147597530 @default.
• W2072760390 hasConcept C147789679 @default.
• W2072760390 hasConcept C148093993 @default.
• W2072760390 hasConcept C159467904 @default.
• W2072760390 hasConcept C161790260 @default.
• W2072760390 hasConcept C177293861 @default.
• W2072760390 hasConcept C178790620 @default.
• W2072760390 hasConcept C185592680 @default.
• W2072760390 hasConcept C2776959261 @default.
• W2072760390 hasConcept C2780471494 @default.
• W2072760390 hasConcept C32909587 @default.
• W2072760390 hasConcept C50027330 @default.
• W2072760390 hasConcept C66594872 @default.
• W2072760390 hasConceptScore W2072760390C111806078 @default.
• W2072760390 hasConceptScore W2072760390C132439834 @default.
• W2072760390 hasConceptScore W2072760390C14158195 @default.
• W2072760390 hasConceptScore W2072760390C145148216 @default.
• W2072760390 hasConceptScore W2072760390C147597530 @default.
• W2072760390 hasConceptScore W2072760390C147789679 @default.
• W2072760390 hasConceptScore W2072760390C148093993 @default.
• W2072760390 hasConceptScore W2072760390C159467904 @default.
• W2072760390 hasConceptScore W2072760390C161790260 @default.
• W2072760390 hasConceptScore W2072760390C177293861 @default.
• W2072760390 hasConceptScore W2072760390C178790620 @default.
• W2072760390 hasConceptScore W2072760390C185592680 @default.
• W2072760390 hasConceptScore W2072760390C2776959261 @default.
• W2072760390 hasConceptScore W2072760390C2780471494 @default.
• W2072760390 hasConceptScore W2072760390C32909587 @default.
• W2072760390 hasConceptScore W2072760390C50027330 @default.
• W2072760390 hasConceptScore W2072760390C66594872 @default.

• next