Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023262034> ?p ?o ?g. }
- W2023262034 endingPage "2280" @default.
- W2023262034 startingPage "2275" @default.
- W2023262034 abstract "In this work, calculations of pKa values have been performed on benzoic acid and its para-substituted derivatives and some drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF/6-31 G** and B3LYP/6-31 G** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like PCM (CPCM), and the integral equation formalism-PCM at the same levels which have been used for geometry determination in the gas-phase. The results that show the calculated pKa values using the B3LYP are better than those using the corresponding HF. In comparison to the other models, the results obtained indicate that the PCM model is a suitable solvation model for calculating pKa values. For the investigated compounds, a good agreement between the experimental and the calculated pKa values was also observed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011" @default.
- W2023262034 created "2016-06-24" @default.
- W2023262034 creator A5033291384 @default.
- W2023262034 creator A5042381473 @default.
- W2023262034 creator A5052263217 @default.
- W2023262034 creator A5070251612 @default.
- W2023262034 date "2011-08-29" @default.
- W2023262034 modified "2023-10-02" @default.
- W2023262034 title "Theoretical calculation of the pKa values of some drugs in aqueous solution" @default.
- W2023262034 cites W1530949129 @default.
- W2023262034 cites W1964641483 @default.
- W2023262034 cites W1969377119 @default.
- W2023262034 cites W1977894071 @default.
- W2023262034 cites W1990950172 @default.
- W2023262034 cites W1994813225 @default.
- W2023262034 cites W1996489919 @default.
- W2023262034 cites W1996496054 @default.
- W2023262034 cites W2001258368 @default.
- W2023262034 cites W2002034118 @default.
- W2023262034 cites W2007922658 @default.
- W2023262034 cites W2022115478 @default.
- W2023262034 cites W2036857802 @default.
- W2023262034 cites W2056459956 @default.
- W2023262034 cites W2056726153 @default.
- W2023262034 cites W2060325860 @default.
- W2023262034 cites W2063101225 @default.
- W2023262034 cites W2071370392 @default.
- W2023262034 cites W2079347773 @default.
- W2023262034 cites W2087367066 @default.
- W2023262034 cites W2133627924 @default.
- W2023262034 cites W2138973870 @default.
- W2023262034 doi "https://doi.org/10.1002/qua.23211" @default.
- W2023262034 hasPublicationYear "2011" @default.
- W2023262034 type Work @default.
- W2023262034 sameAs 2023262034 @default.
- W2023262034 citedByCount "23" @default.
- W2023262034 countsByYear W20232620342012 @default.
- W2023262034 countsByYear W20232620342013 @default.
- W2023262034 countsByYear W20232620342014 @default.
- W2023262034 countsByYear W20232620342015 @default.
- W2023262034 countsByYear W20232620342016 @default.
- W2023262034 countsByYear W20232620342018 @default.
- W2023262034 countsByYear W20232620342019 @default.
- W2023262034 countsByYear W20232620342020 @default.
- W2023262034 countsByYear W20232620342021 @default.
- W2023262034 countsByYear W20232620342022 @default.
- W2023262034 countsByYear W20232620342023 @default.
- W2023262034 crossrefType "journal-article" @default.
- W2023262034 hasAuthorship W2023262034A5033291384 @default.
- W2023262034 hasAuthorship W2023262034A5042381473 @default.
- W2023262034 hasAuthorship W2023262034A5052263217 @default.
- W2023262034 hasAuthorship W2023262034A5070251612 @default.
- W2023262034 hasConcept C121332964 @default.
- W2023262034 hasConcept C139287275 @default.
- W2023262034 hasConcept C142362112 @default.
- W2023262034 hasConcept C147597530 @default.
- W2023262034 hasConcept C147789679 @default.
- W2023262034 hasConcept C148093993 @default.
- W2023262034 hasConcept C153349607 @default.
- W2023262034 hasConcept C159985019 @default.
- W2023262034 hasConcept C163716315 @default.
- W2023262034 hasConcept C178790620 @default.
- W2023262034 hasConcept C184651966 @default.
- W2023262034 hasConcept C185592680 @default.
- W2023262034 hasConcept C192562407 @default.
- W2023262034 hasConcept C2776122248 @default.
- W2023262034 hasConcept C2778844314 @default.
- W2023262034 hasConcept C3020013744 @default.
- W2023262034 hasConcept C32909587 @default.
- W2023262034 hasConcept C34800285 @default.
- W2023262034 hasConcept C558565934 @default.
- W2023262034 hasConcept C64147673 @default.
- W2023262034 hasConcept C73301696 @default.
- W2023262034 hasConcept C97355855 @default.
- W2023262034 hasConceptScore W2023262034C121332964 @default.
- W2023262034 hasConceptScore W2023262034C139287275 @default.
- W2023262034 hasConceptScore W2023262034C142362112 @default.
- W2023262034 hasConceptScore W2023262034C147597530 @default.
- W2023262034 hasConceptScore W2023262034C147789679 @default.
- W2023262034 hasConceptScore W2023262034C148093993 @default.
- W2023262034 hasConceptScore W2023262034C153349607 @default.
- W2023262034 hasConceptScore W2023262034C159985019 @default.
- W2023262034 hasConceptScore W2023262034C163716315 @default.
- W2023262034 hasConceptScore W2023262034C178790620 @default.
- W2023262034 hasConceptScore W2023262034C184651966 @default.
- W2023262034 hasConceptScore W2023262034C185592680 @default.
- W2023262034 hasConceptScore W2023262034C192562407 @default.
- W2023262034 hasConceptScore W2023262034C2776122248 @default.
- W2023262034 hasConceptScore W2023262034C2778844314 @default.
- W2023262034 hasConceptScore W2023262034C3020013744 @default.
- W2023262034 hasConceptScore W2023262034C32909587 @default.
- W2023262034 hasConceptScore W2023262034C34800285 @default.
- W2023262034 hasConceptScore W2023262034C558565934 @default.
- W2023262034 hasConceptScore W2023262034C64147673 @default.
- W2023262034 hasConceptScore W2023262034C73301696 @default.
- W2023262034 hasConceptScore W2023262034C97355855 @default.
- W2023262034 hasIssue "10" @default.
- W2023262034 hasLocation W20232620341 @default.