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Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis
Ist Teil von
Progress in reaction kinetics and mechanism, 2020-05, Vol.45, p.146867831986447
Ort / Verlag
London, England: SAGE Publications
Erscheinungsjahr
2020
Quelle
EZB Electronic Journals Library
Beschreibungen/Notizen
In this work, we focus our attention on chemical reactions confined within carbon nanotubes. As a result of the confinement within carbon nanotubes, novel physical and chemical properties are found for the confined materials. We consider the feasibility of proton transfer inside carbon nanotubes. To do that, we have chosen formamide as the simplest real model for exhibiting the tautomerization in DNA. We have used the quantitative structure–property relationship method, based on geometry optimization and quantum chemical structural descriptors, to illustrate the potential of using the confined space inside carbon nanotubes, which will provide comprehensive information about carbon nanotubes. All calculations have been carried out using density functional theory quantum calculations with the B3LYP functional. The geometries optimized by the Gaussian program were transferred to the computer software DRAGON to calculate pertinent descriptors that could be used in the quantitative structure–property relationship model.