Theoretical approach to EPR spectrum of C−60 in molecular sieve 13X

✍ Scribed by Shaojin Qin; Wei-Min You; Zhao-Bin Su

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 308 KB
• Volume: 213
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85148-h

✦ Synopsis

The theoretical EPR spectrum of C, in molecular sieve 13X is calculated by including the effect of a positive ion in the sieve. We start with the Hilckel model and analyze the system consisting of the icosahedrally shaped C& with a positive ion above its pentagon. The calculated results show that the EPR spectrum consists of a single line plus a pair of satellites generated by five equivalent atoms, and that the satellites have a combined intensity of 4.9%. Our theoretical results are in agreement with EPR experimental data.