Study on the optical and magnetic properties of C48N 12 azafullerene isomers

Feng Long Gu, Zhongfang Chen, Haijun Jiao, Wei Quan Tian, Yuriko Aoki, Walter Thiel, Paul Von Ragué Schleyer

    Research output: Contribution to journalArticlepeer-review

    19 Citations (Scopus)


    The nonlinear optical properties, IR and Raman frequencies as well as NMR chemical shifts of two S6 symmetrical C48N12 azafullerene isomers (I and II conformations) were calculated and compared with those of C60 at the B3LYP/6-31G* level of density functional theory. The second order hyperpolarizabilities were determined by means of ZINDO/SOS. The static (hyper)polarizabilities of C48N12 are smaller than those of C60, whereas the DC-electric field induced second harmonic generation of II is 58% larger than that of C60 at the frequency of 1.1653 eV, suggesting that II is a potential NLO candidate. In contrast to I, all five of the most intense IR and Raman frequencies of II exceed 1000 cm-1. These differences, and those between the computed 13C NMR chemical shifts of I and II should be useful to distinguish and to identify these two structural isomers.

    Original languageEnglish
    Pages (from-to)4566-4570
    Number of pages5
    JournalPhysical Chemistry Chemical Physics
    Issue number19
    Publication statusPublished - Oct 7 2004

    All Science Journal Classification (ASJC) codes

    • General Physics and Astronomy
    • Physical and Theoretical Chemistry


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