✦ LIBER ✦
Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, C60H60–66n (n= 1–8)
✍ Scribed by A. Rathna; Jayaraman Chandrasekhar
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 730 KB
- Volume
- 206
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The equilibrium geometries, heats of formation, and harmonic vibrational frequencies of hydrogenated buckminsterfullerene derivatives CsOH60_6n containing l-8 benzenaid units were computed using MNDO and AM1 methods. Although the Hessian indices indicate that all such structures are true minima, the T symmetry structure of C6&36 with four benzene rings is calculated to be the best prospect for experimental characterization. The relative stabilities of the various derivatives are principally controlled by angle strain at the sp* and sp" carbon atoms.