期刊
ACS CATALYSIS
卷 5, 期 11, 页码 6815-6822出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b01363
关键词
propene polymerization catalysis; buried volume; metallocene and postmetallocene systems; chain transfer to the monomer
资金
- Kaust Catalysis Center of King Abdullah University of Science and Technology, Saudi Arabia [KAUST-2015-C0546]
A comparison of the steric properties of homogeneous single site catalysts for propene polymerization using the percentage of buried volume (%V-Bur) as molecular descriptor is reported. The %V-Bur calculated on the neutral precursors of the active species seems to be a reliable tool to explain several experimental data related to the propene insertion and to the monomer chain transfer. Interestingly, a linear correlation between the buried volume calculated for a large set of neutral precursors and the energetic difference between propagation and termination steps calculated by density functional theory (DFT) methods is found for Group 4 metal catalysts. The master curves derived for Ti, Zr, and Hf confirm not only that the % V-Bur is an appropriate molecular descriptor for the systems considered but also that it could be used as tool for a large computational screening of new ligands.
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