| 四面体C_4H_4、C_4(GH_3)_4及其骨架的分子轨道法研究 |
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| 引用本文： | 宫宝安,陈尔霆,张明春.四面体C_4H_4、C_4(GH_3)_4及其骨架的分子轨道法研究[J].河南师范大学学报(自然科学版),1988(2). |
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| 作者姓名： | 宫宝安 陈尔霆 张明春 |
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| 作者单位： | 烟台师范学院，沈阳化工学院，河南师范大学化学系 |
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| 摘 要： | 本文用半经验的CNDO/2分子轨道法,计算了C_4H_4和C_4(CH_3)_4的电子能级、电子总能量、电荷分布和电离能。相对四面体骨架C_4(a),配位体H、CH3和tB_u的作用,四面体烷C_4H_4(b)、四甲基四面体烷C_4(CH_3)_4(c)和四特丁基四面体烷C_4(tB_u)_4(d)的相对稳定性,本文的结果给出了满意的解释,同时对于碳烷多四面体的拓扑成键规则,我们作了进一步的验证和讨论。
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| 关 键 词： | CNDO/2法 四面体烷 四甲基四面体烷 |
CNDO/2 STUDY OF THE TETRAHEDRANE AND TETRAMETHYL-TETRAHEDRANE |
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| Gong Bao''''an Chen Erting Zhang Mingchun Yantai Normal College Shenyang In.CNDO/2 STUDY OF THE TETRAHEDRANE AND TETRAMETHYL-TETRAHEDRANE[J].Journal of Henan Normal University(Natural Science),1988(2). |
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| Authors: | Gong Bao'an Chen Erting Zhang Mingchun Yantai Normal College Shenyang In |
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| Abstract: | The energy levels, total energies and ionization energies of tetrahedrane and tetramethyl—tetrahedrane have been calculated by the CNDO/2 method in this paper. Using our calculating results, the function of the Carbon framework and substituents of the molecules is explained satisfactorily. The relative stability of tetrahedrane, tetramethyl—tetrahedrane and tetratertbutul—tetrahedrane is also explained. In addition,the topological boating rule of thc hydrocarbons in tetrahedral—like arragoment is examined and discssed. |
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| Keywords: | CNDO/2 method tetrahedrane tetramethyl-tetrahedrane |
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