Article ID Journal Published Year Pages File Type
5394592 Computational and Theoretical Chemistry 2012 4 Pages PDF
Abstract
► C60 reaction with tetrazine-derivatives gave a functionalized-C60 via cycloaddition. ► Reaction energies for molecules with different functionals are −1.26 to −2.17 eV. ► Relative magnitude order of reaction energies is -NO2 > -CN > -H > -CH3 > -NH2 > -Ph.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical investigation of C60 fullerene functionalization with tetrazine
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