Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional

• Autor(a) principal: Silva,Sérgio R. B.
• Data de Publicação: 2014
• Outros Autores: Firme,Caio L., Lima,Kássio M. G.
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000400014
• topic: acids/conjugate bases; DFT; equilibrium constants

Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the corresponding conjugate base. A relationship between ∆G of hydrolysis reaction of conjugate acids and their corresponding atomic radius was also identified, showing that stability plays an important role in hydrolysis reactions. Finally, the importance of solvation in acid/base behavior was demonstrated when comparing the corresponding theoretical and experimental ∆G´s.