Density functional studies on the catalytic activity of core-functionalized dendrimers

作者：Mu Ting; Feng Dacheng^*; Feng Shengyu

来源：Journal of Physical Chemistry C, 2008, 112(15): 5952-5954.

DOI：10.1021/jp8002323

This paper presents a theoretical approach to the prediction of the relative catalytic power of structurally related core-functionalized dendritic catalysts. Using this approach, we have studied two palladium complexes integrating dendronized alkylsilyl chains linked to the p-carbon atoms of the phenyl groups of the arylphosphine ligands, which are of general formula [PdCl2(L)(2)] and named with 3a and 3b, respectively (L = [P(C6H5)(n)((C6H4CH2CH2Si(CH2CH2CH2SiEtMe2)(3))(3-n))], n equals 2 for 3a and 1 for 3b, respectively). The computational results rationalize the experimental finding that better catalytic efficiency was observed for 3b in a selected Heck coupling reaction in supercritical carbon dioxide (scCO(2)) compared with that of 3a.

• 出版日期2008-4-17
• 单位山东大学