DFT Studies on Non-IPR C_(68) and Endohedral Fullerene Sc_3N@C_(68)  

作　　者：WANG Dong-Lai SUN Xiao-Ping ZHAI Yu-Chun 

机构地区：[1]College of Materials and Metallurgy, Northeastern University, Shenyang 110004, China [2]Department of Chemistry, Anshan Teachers College, Anshan 114005, China

出　　处：《Chinese Journal of Structural Chemistry》2007年第3期321-327,共7页结构化学（英文）

基　　金：the Department of Education of Liaoning Province (No. 2024201057)

摘　　要：Density functional theory （DFT） calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 （6140） metallofullerene were carded out at the B3LYP/6-31G^＊ level. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potentials of C68 （6140） inside the sphere have three minima in the middle of the double bonds at fusion of two hexagonal rings. In contrast, potential minimum Vmin（r） of C68 （6275） inside the sphere occurs at the center of the sphere. Concerning the two isomers of C68, the largest regions with the most negative MEP outside the sphere are both localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions. Our results present a reasonable explanation for the bonding between scandium atoms and fullerene cage.Density functional theory （DFT） calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 （6140） metallofullerene were carded out at the B3LYP/6-31G^＊ level. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potentials of C68 （6140） inside the sphere have three minima in the middle of the double bonds at fusion of two hexagonal rings. In contrast, potential minimum Vmin（r） of C68 （6275） inside the sphere occurs at the center of the sphere. Concerning the two isomers of C68, the largest regions with the most negative MEP outside the sphere are both localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions. Our results present a reasonable explanation for the bonding between scandium atoms and fullerene cage.

关 键 词：C68 fullerene METALLOFULLERENE electrostatic potential BONDING 

分 类 号：O635.1[理学—高分子化学]