Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

Journal of Molecular Structure: THEOCHEM

Volumn 912, Issue 1-3, 2009, Pages 5-12

  Casasnovas, R ^a   Frau, J ^a   Ortega Castro, J ^a   Salva A ^a   Donoso, J ^a   Munoz F ^a  

^a UNIVERSITAT DE LES ILLES BALEARS   (Spain)

Author keywords

CBS model; Gas phase free energies; pKa calculations; Theoretical calculations

Indexed keywords

EID: 84962367335     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.11.020     Document Type: Article

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