节点文献
C64H6的结构和光谱的理论研究
A Theoretical Study on the Structures and Spectra of C64H6
【摘要】 本文用INDO系列方法研究了C64H6的结构与光谱,表明C64H6有C2v和Cs两种稳定构型,其中C2v构型能量较低.讨论其加成及环加成产物对称性的规律并与13C NMR谱的实验结果相结合.计算了两种构型的电子光谱,对电子跃迁进行了理论指认,并讨论了C64H6谱带红移的原因,理论计算结果与实验事实基本吻合.
【Abstract】 Intermediate neglect of differential overlap(INDO) calculations were used to study two isomers of C64H6: one of C2v symmetry and the other of Cs symmetry. The symmetry of was discussed and related to 13C NMR results. The calculated electronic spectrum for is in good agreement with the experimental results.
【基金】 国家自然科学基金资助项目
- 【文献出处】 化学学报 ,Acta Chimica Sinica , 编辑部邮箱 ,1997年10期
- 【分类号】O613
- 【下载频次】36