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• W3003286306 startingPage "146867831990058" @default.
• W3003286306 abstract "We have examined here the possibility of functionalization of the B 12 N 12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C 20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface calculations. Also, Born–Oppenheimer molecular dynamics simulations were used to find probable species which could emerge during the reactions." @default.
• W3003286306 created "2020-02-07" @default.
• W3003286306 creator A5002644771 @default.
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• W3003286306 date "2020-01-01" @default.
• W3003286306 modified "2023-10-17" @default.
• W3003286306 title "A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations" @default.
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• W3003286306 doi "https://doi.org/10.1177/1468678319900581" @default.
• W3003286306 hasPublicationYear "2020" @default.
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