摘要
测定了烯丙醇-铜(Ⅰ)络合物的红外光谱和紫外光谱。用EHM0半经验分子轨道计算法计算了该络合物的分子轨道能级和电荷分布。分析了轨道成份和络合前后π电荷及π键级变化。从而提出烯丙醇-铜(Ⅰ)络合物在催化合成烯丙基正丁基醚中可能的中间过程。
The infrared and ultraviolet spectra of allyl alcohol-Cu(I) complex are measured and discussed. The molecular orbital energy levels and charge distribution of this complexes are computed using EHMO semiempirical MO method. The orbital components are analyzed, together with comparison on electronic charges and bond orders before and after reaction. Based on these results, a possible reaction process which catalyzes synthesis of allyl butyl ether is presented.
关键词
烯丙酸
铜
络合物
电子结构
complex compounds, electronic structure
spectra.
