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Title: Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional
Other Titles: Related properties to acidity and basicity from computational chemistry approach
Authors: Silva, Sérgio Ruschi Bergamachi
Firme, Caio Lima
Lima, Kássio Michell Gomes de
Keywords: Acids/conjugate bases;DFT;Equilibrium constants
Issue Date: 2014
Publisher: Sociedade Brasileira de Química
Citation: SILVA, Sérgio Ruschi Bergamachi; FIRME, Caio Lima; LIMA, Kássio Michell Gomes de. Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional. Química Nova, [S.l.], v. 37, n. 4, p. 658-662, 2014. Disponível em: Acesso em: 27 maio 2020.
Portuguese Abstract: 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.
ISSN: 0100-4042
Appears in Collections:IQ - Artigos publicados em periódicos

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