摘要
用CNDO/2法计算了四面体的C_4H_4、C_4(CH_3)_4和五角十二面体的C_(20)H_(20)C_(20)H_(16)(CH_3)_4分子体系及其对应的碳骨架C_4、C_(20)和配体H_4、(CH_3)_4、H_(20)、H_(18)(CH_3)_2分子片的电子结构。依据得到电子能级、能量分割、平衡键距和电荷分布,讨论了多面体碳烷及其取代物间的相对稳定性。计算结果表明,骨架碳碳间的排斥能与体系协变能相关,从而明显地影响了分子的稳定性。依据能级相关图,进一步讨论了碳烷多面体,特别是甲基取代后的碳烷多面体的拓扑成键规则。
The electronic structures for C_4H_4 and C_4(CH_3)_4,in tetrahedral arrang-ement,C_(20)H_(20) and C_(20)H_(18)(CH_3)_2,in penta-angle dodecahedral arrangment,and their carbon framework C_4 and C_(20),and their ligand H_4',(CH_3)_4',H_(20) and、H_(18)(CH_3)_2 are computed by CNDO/2 method.Using electronic energy levels, energy division,equilibrated bond distance and charge distribution are computed. In this paper,we have discussed the relative stability between polyhedral hydro-carbon and its substituted compound.The results show that repulsive energy of the carbon-carbon on the framework relates to the strain energy of the molecular system.In addition,topological bonding rule polyhedral hydrocarbon is furtherdiscussed on the basis of the computed results.
出处
《辽宁师范大学学报（自然科学版）》
CAS
1991年第2期117-123,127,共8页
Journal of Liaoning Normal University:Natural Science Edition
关键词
碳烷
多面体
稳定性
CNDO/2
CNDO/2 calculation
relative stability
Polyhedrai hydrocarbon
