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The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60 (2000)

Cases, Montserrat ; Duran, Miquel ; Solà, Miquel

Springer

Journal of molecular modeling 6 (2000), S. 205-212

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ISSN: 0948-5023

Keywords: Keywords Nitrene additions, Buckminsterfullerene, C60, NCOOCH3, AM1, B3LYP/6-31G**//AM1

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Semiempirical and density functional calculations have been carried out to discuss the origin of the closed [5,6]-aza-bridged adduct obtained as a minor product in the reaction of singlet nitrenes with C60. The results indicated that the most likely source is the direct addition of singlet nitrenes to a [5,6]-bond of C60, in contradiction to the common belief that the [5,6]-bonds are not attacked in cycloaddition reactions to C60.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s0089400060205

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