Magnetic properties of C{sub 60}H{sub 36} isomers
- Universitaet Zurich (Switzerland)
- Universitaet Karlsruhe (Germany)
The computed [GIAO (Gauge Including Atomic Orbitals)-SCF/tzp(He),dz(C,H)//SCF/3-21G] endohedral helium NMR chemical shifts for various He@C{sub 60}H{sub 36} isomers (in parentheses) are -10.8 (T), -7.4 (D{sub 3d}), -6.1 (S{sub 6}), -3.4 (T{sub h}), and -5.6 ppm (D{sub 3d}). Despite 12 unusually long CC bonds (1.646 angstrom at SCF/3-21G), the T form has the lowest energy of all isomers studied and is more stable than T{sub h} by ca. 59 kcal/mol (SCF/3-21G level). The computed {delta}({sup 3}He) values depend primarily on the numbers of benzene rings present. It is suggested that the {sup 3}He labeling and NMR technique, assisted by the computational results presented, could provide new information concerning the nature of the products arising from Birch reduction and hydrogenation reactions of C{sub 60}. 35 refs., 3 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 45028
- Journal Information:
- Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 16 Vol. 117; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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