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Improving the performance of palladium-catalysed telomerization of 1,3-butadiene by metallocene-based phosphine ligand
Molecular Catalysis ( IF 4.6 ) Pub Date : 2021-09-20 , DOI: 10.1016/j.mcat.2021.111883
Hongru Zhang 1 , Chaoren Shen 1 , Zhengshuai Xu 1 , Xinxin Tian 2 , Kaiwu Dong 1
Affiliation  

By replacing one planar phenyl group of PPh3 with bulkier ferrocenyl or ruthenocenyl group, the performance of resulted metallocene-based phosphine ligand in the telomerization of 1,3-butadiene with methanol has been largely elevated compared to the widely used PPh3. High catalytic efficiency with good selectivity has been obtained under the conditions of high butadiene-to-palladium ratio, low catalyst concentration and relatively low temperature. The advantages of ruthenocenyl phosphine ligand on tolerating alkene impurity and stable regioselectivity under different circumstances has been demonstrated. DFT computations have been conducted and elucidate the origin of such drastically improved performance from the simple change on the substituent of phosphine ligand.



中文翻译:

金属茂基膦配体提高钯催化1,3-丁二烯调聚的性能

通过用体积更大的二茂铁基或钌基取代 PPh 3 的一个平面苯基,与广泛使用的 PPh 3相比,所得茂金属膦配体在 1,3-丁二烯与甲醇的调聚反应中的性能已大大提高。在高丁二烯钯比、低催化剂浓度和较低温度的条件下获得了高催化效率和良好的选择性。已经证明了钌茂基膦配体在不同情况下在耐受烯烃杂质和稳定区域选择性方面的优势。已经进行了 DFT 计算,并阐明了这种显着改善的性能源自膦配体取代基的简单变化。

更新日期:2021-09-20
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