螺旋型顺式聚乙炔电子结构的量子化学研究

QUANTUM CHEMICAL STUDIES ON ELECTRONIC STRUCTURES OF HELICAL CIS-POLYACETYLENE

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 electronic structures of helical cis-polyacetylene are investigated on the basis of the tight-binding LCAO-SCF-MO under theCNDO/2 version.The helical cis-polyacetylene is more stable than plane cis-polyacetylene by reason of strong resonant affect between the unbond carbon atoms