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用一维紧束缚的 LCAO—MO 法计算了顺式聚乙炔的平面态(顺一反式)和螺旋态(顺一顺式),由两种状态总能量的比较,证明了顺式异构体的最低能态为螺旋态。分析晶胞内和晶胞间的相互作用,发现螺旋比平面构型稳定的主要因素来自于非键合碳原子之间的强共振作用。
The planar state (cis-trans) and the helical state (cis-cis) of cis-polyacetylene were calculated by LCAO-MO method with one-dimensional tight binding. The comparison of the total energy of the two states showed that the cis- The lowest state of the body is the spiral state. Analysis of intracellular and intercellular interactions, and found that the spiral than the plane configuration of the main factor of stability from non-bonded carbon atoms between the strong resonance effect.