1. ENDOR Evidence of Electron–H2 Interaction in a Fulleride Embedding H2
- Author
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Marco Ruzzi, Marilena Di Valentin, Alfonso Zoleo, Nicholas J. Turro, Yasujiro Murata, Ronald G. Lawler, Koichi Komatsu, Xuegong Lei, and Yongjun Li
- Subjects
Electron density ,Fullerene ,Chemistry ,fullerene anions ,General Chemistry ,Electron ,ENDOR spectroscopy ,Biochemistry ,Catalysis ,Ion ,Paramagnetism ,Delocalized electron ,Crystallography ,Colloid and Surface Chemistry ,Computational chemistry ,ortho-H-2/para-H-2 interconversion ,Physics::Atomic and Molecular Clusters ,hyperfine coupling ,Diamagnetism ,Physics::Chemical Physics ,H-2-at-C-60 ,Hyperfine structure - Abstract
An endofulleropyrrolidine, with H2 as a guest, has been reduced to a paramagnetic endofulleride radical anion. The magnetic interaction between the electron delocalized on the fullerene cage and the guest H2 has been probed by pulsed ENDOR. The experimental hyperfine couplings between the electron and the H2 guest were measured, and their values agree very well with DFT calculations. This agreement provides clear evidence of magnetic communication between the electron density of the fullerene host cage and H2 guest. The ortho-H2/para-H2 interconversion is revealed by temperature-dependent ENDOR measurements at low temperature. The conversion of the paramagnetic ortho-H2 to the diamagnetic para-H2 causes the ENDOR signal to decrease as the temperature is lowered due to the spin catalysis by the paramagnetic fullerene cage of the radical anion fulleride.
- Published
- 2012