Quantitative Structure–Property Relationship (QSPR) Models for a Local Quantum Descriptor: Investigation of the 4- and 3-Substituted-Cinnamic Acid Esterification

In this work, the theoretical description of the 4- and 3-substituted-cinnamic acid esterification with different electron donating and electron withdrawing groups was performed at the B3LYP and M06-2X levels, as a two-step process: the O-protonation and the nucleophile attack by ethanol. In paralle...

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Detalles Bibliográficos
Autores principales: Rodrigues-Santos, Cláudio E., Echevarria, Aurea, Sant’Anna, Carlos M. R., Bitencourt, Thiago B., Nascimento, Maria G., Bauerfeldt, Glauco F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6331874/
https://www.ncbi.nlm.nih.gov/pubmed/26402661
http://dx.doi.org/10.3390/molecules200917493

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