Two-layer ONIOM method at the ONIOM(B3LYP/6-31G(d):PM6) level of theory was applied to study the cycloaddition reaction of α-chlorocarbanions (CR2Cl(─), where R is H, Cl, CH3 CN, and NO2) and fullerene. The results show that the reaction pathways depend on the electron withdrawing functional groups or the electron donating functional groups contained in the α-chlorocarbanions. The energy profile analysis reveals that functionalization of fullerene by CCl3 (─), C(CH3)2Cl(─), and CH2Cl(─) is more favorable than by C(CN)2Cl(─) and C(NO2)2Cl(─) in terms of the thermodynamic point of view.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-016-2981-5 | DOI Listing |
Publication Analysis
Top Keywords
functionalization fullerene
8
reaction α-chlorocarbanions
8
functional groups
8
fullerene bingel
4
bingel reaction
4
α-chlorocarbanions oniom
4
oniom approach
4
approach two-layer
4
two-layer oniom
4
oniom method
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!