Theoretical Studies on Molecular Behavior of C50(D5h) Derivative: Heterofullerene C48P2

Abstract

Abstract:

A systematic investigation on all possible P-doped C₅₀(D_5h) isomers C₄₈P₂ was performed using the semiempirical methods AM1 and MNDO and density functional theory method B3LYP/3-21G. The equilibrium geometrical structures, heats of formation, HOMO-LUMO energy gaps, aromaticity, infrared vibrational spectrum and electronic absorption spectrum were studied. Further, the molecular behavior was compared with those of C₄₈X₂(X=B, N). The results indicate that: (1) the isomer C₄₈P₂-78, which corresponds to 1,4-substitution in the six-membered ring located on the equator, is the most stable isomer for C₄₈P₂. (2) The driving force governing the stabilities of the present studied C₄₈P₂ isomers is the strain being inherent in the C₅₀ cage, while the stability doesn′t correlate with the aromaticity. (3) The more stable C₄₈P₂ isomers have larger HOMO-LUMO energy gap compared with C₅₀. (4) The vibrational spectra and electronic absorption spectra of these substituted fullerenes have been calculated, which could serve as a framework to interpret future experimental results. The computed nucleus independent chemical shifts(NICS) values also provide a basis for the possible characterization of these C₄₈P₂ isomers. (5) C₄₈P₂ and C₄₈X₂(X=B, N) have the same rule of doping and governing force of stability, and larger HOMO-LUMO energy gap compared with C₅₀.

Key words: Heterofullerene, Geometrical structure, Stability, Spectrum

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XU Xiu-Fang*, SHANG Zhen-Feng, LI Rui-Fang, ZHAO Xue-Zhuang. Theoretical Studies on Molecular Behavior of C₅₀(D_5h) Derivative: Heterofullerene C₄₈P₂[J]. Chem. J. Chinese Universities, 2009, 30(6): 1219.

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Theoretical Studies on Molecular Behavior of C₅₀(D_5h) Derivative: Heterofullerene C₄₈P₂

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