Related Experiment Video
Updated: Jun 10, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
A DFT study of addition reaction between fragment ion (CH₂) units and fullerene (C₆₀) molecule
Irineo Pedro Zaragoza1, Jaime Vergara, Liliana Pérez-Manríquez
1Facultad de Estudios Superiores Acatlán, Universidad Nacional Autónoma de México, San Juan Totoltepec s/n, Santa Cruz Acatlán, Naucalpan 53150, Estado de México, México.
Abstract:
The theoretical study of the interaction between CH(2) and fullerene (C(60)) suggests the existence of an addition reaction mechanism; this feature is studied by applying an analysis of electronic properties. Several different effects are evident in this interaction as a consequence of the particular electronic transfer which occurs during the procedure. The addition or insertion of the methylene group results in a process, where the inclusion of CH(2) into a fullerene bond produces the formation of several geometric deformations. A simulation of these procedures was carried out, taking advantage of the dynamic semi-classical Born-Oppenheimer approximation. Dynamic aspects were analyzed at different speeds, for the interaction between the CH(2) group and the two bonds: CC (6, 6) and CC (6, 5) respectively on the fullerene (C(60)) rings. All calculations which involved electrons employed DFT as well as exchange and functional correlation. The results indicate a tendency for the CH(2) fragment to attack the CC (6, 5) bond.
Related Concept Videos
Mass Spectrometry: Molecular Fragmentation Overview
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
Electrophilic 1,2- and 1,4-Addition of X2 to 1,3-Butadiene
Mass Spectrometry: Cycloalkene Fragmentation
Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation
For example, the fragmentation of...
Tandem Mass Spectrometry
Mass Spectrometry: Cycloalkane Fragmentation
For example, cyclohexane molecular ions have a mass-to-charge ratio (m/z) of 84, which tends to produce a stronger signal than linear alkanes like hexane. This stability comes from...

