NMR studies on monofunctionalized fullerenyl cation and anion encapsulating a H2 molecule

Michihisa Murata; Yuta Ochi; Toshikazu Kitagawa; Koichi Komatsu; Yasujiro Murata

doi:10.1002/asia.200800080

NMR studies on monofunctionalized fullerenyl cation and anion encapsulating a H2 molecule

Chem Asian J. 2008 Sep 1;3(8-9):1336-42. doi: 10.1002/asia.200800080.

Authors

Michihisa Murata¹, Yuta Ochi, Toshikazu Kitagawa, Koichi Komatsu, Yasujiro Murata

Affiliation

¹ Institute for Chemical Research, Kyoto University, Uji, Japan.

PMID: 18506868
DOI: 10.1002/asia.200800080

Abstract

(1)H NMR chemical shifts of molecular hydrogen encapsulated in dichloromethyl-C(60) cation and (1-octynyl)-C(60) anion were studied to clarify the difference in magnetic shielding effects inside the fullerene cages. The signals of the H(2) molecule inside both cationic and anionic C(60) cages appeared at lower fields than those of the neutral counterparts. These results were interpreted based on the results of NICS calculations. It was demonstrated that the H(2) molecule inside the C(60) cages can serve as an excellent NMR probe of aromaticity for both cationic and anionic C(60) derivatives.