| C_(59)F_(2n)HN(n=1,2)异构体的结构与稳定性的理论研究 |
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| 引用本文： | 梁云霄,王贵昌,尚贞锋,许秀芳,张翀,潘荫明,赵学庄.C_(59)F_(2n)HN(n=1,2)异构体的结构与稳定性的理论研究[J].结构化学,2003,22(6):721-728. |
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| 作者姓名： | 梁云霄 王贵昌 尚贞锋 许秀芳 张翀 潘荫明 赵学庄 |
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| 作者单位： | 南开大学化学系,天津,300071 |
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| 基金项目： | 国家自然科学基金资助课题(批准号20073022) |
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| 摘 要： | 分别用MNDO和AM1两种半经验方法,对C59F2nHN (n = 1, 2) 的异构体进行几何构型全优化,结合频率分析及HF/6-31G单点能计算,确定了各异构体的基态结构及其相对稳定性。计算结果表明,C59HN的F加成物的立体选择性规律与C60的不同,最稳定异构体不是1-2加成物。C59F2HN的最稳定异构体是1-4加成的6, 18-或12, 15-异构体; C59F4HN的最稳定异构体是1-4,1-4加成的6, 18; 12, 15-异构体,其能量远小于其它各异构体的能量。N原子取代碳笼骨架C原子后,改变了碳笼F加成物的立体选择性规律。
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| 关 键 词： | C59F2nHN(n=1 2) 半经验方法 相对稳定性 异构体结构 |
Studies on the Structures and Stabilities of C59F2nHN (n = 1, 2) Isomers |
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| LIANG Yun-Xiao,WANG Gui-Chang,SHANG Zhen-Feng XU Xiu-Fang,ZHANG Chong,PAN Yin-Ming,ZHAO Xue-Zhuang.Studies on the Structures and Stabilities of C59F2nHN (n = 1, 2) Isomers[J].Chinese Journal of Structural Chemistry,2003,22(6):721-728. |
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| Authors: | LIANG Yun-Xiao WANG Gui-Chang SHANG Zhen-Feng XU Xiu-Fang ZHANG Chong PAN Yin-Ming ZHAO Xue-Zhuang |
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| Abstract: | The structures and stabilities of C59F2HN and C59F4HN isomers were studied by using semiempirical MNDO and AM1 methods. Some of these isomers were calculated with HF/6-31G for single-point energy, indicating that the most stable isomers for C59F2HN and C59F4HN are 6,18- and 6,18;12,15-isomers which are 1-4 and 1-4,1-4 adducts, respectively. The results show that the addition of 2 or 4 F atoms to C59HN is very different from that of C60, replacing one C atom of the fullerene skeleton with a N atom. Therefore the regioselectivity of the carbon cage has been changed. |
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| Keywords: | C59F2nHN (n=1 2) semiempirical methods relative stabilities structures of isomers |
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