A theoretical investigation on the aminolysis of pyromellitic and 1,4,5,8-naphthalenetetracarboxylic dianhydrides

Felipe S.S. Schneider,Jeffry Setiadi,Maria Isabel Felisberti,Pedro A.M. Vazquez,Thiago Ferreira da Conceição,Germano Heinzelmann,Giovanni Finoto Caramori

Computational and Theoretical Chemistry（2019）

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摘要

•Both reactions take place through a single concerted step.•PMDA is more reactive than NTDA due to higher ring strain.•Solvation plays a major role on these reactions kinetics and thermodynamics.

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关键词

Reaction mechanism,Solvation effects,Density functional theory,Molecular dynamics,Free energy perturbation

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