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metadata.dc.type: Artigo de Periódico
Issue Date: Sep-2016
metadata.dc.creator: MALPASS, Ana Claudia Granato
COSTA, Edson Barbosa da
ANGELOTTI, Wagner Fernando Delfino
MALPASS, Geoffroy Roger Pointer
SILVA, Albérico Borges Ferreira da
TRSIC, Milan
Title: Precipitation reaction of clavulanic acid: thermodynamic and electronic study
Citation: GRANATO, Ana C. et al. Precipitation reaction of clavulanic acid: thermodynamic and electronic study. Química Nova, São Paulo, v. 39, n. 8, p. 968-972, set. 2016. Disponível em: <>. Acesso em:.
Abstract: In the present article the theoretical calculation of thermodynamic parameters for the two main precipitation agents, potassium 2-ethylhexanoate and t-octylamine, employed by the pharmaceutical industry to obtain potassium clavulanate for clinical use, is described. The results obtained using the standard thermochemistry calculation in the Gaussian package and by calculation of the reactivity indexes of the reagents and products are compared. The calculated thermodynamic parameters indicate that the reactivity indexes present a better correlation with the experimentally obtained percentage yield. In addition, a series of additional precipitation agents that are also used in industrial procedures to obtain potassium clavulanate for clinical use, were compared. This was done to verify if any present, a priori, better properties than potassium 2-ethylhexanoate or t-octylamine. The consistency of the reactivity indexes calculated clearly suggests that the methodology employed can be used to screen future precipitation agents for possible use in the production of potassium clavulanate.
Keywords: Ácido clavulânico
Orbitais moleculares
metadata.dc.subject.cnpq: CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
Series/Report no.: Química Nova
ISSN: 0100-4042
1678-7064 Brasil
Publisher: Universidade Federal do Pará
metadata.dc.publisher.initials: UFPA
metadata.dc.rights: Acesso Aberto
Appears in Collections:Artigos Científicos - EAUFPA

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