caa a22 4500 475759729 CHVBK 20180406123547.0 cr unu---uuuuu 170329e20000701xx s 000 0 eng 10.1007/BF02495756 doi (NATIONALLICENCE)springer-10.1007/BF02495756 A DFT study of ethylene polymerization by zirconocene catalysts [Elektronische Daten] 1. Model system [Cp2ZrEt]++C2H4 [I. Nifant'ev, L. Ustynyuk, D. Laikov] A DFT study of ethylene polymerization by zirconocene catalysts was carried out. Stationary points corresponding to intermediates and transition states were located on the potential energy surface of the [Cp2ZrC2H5]++C2H4 model system. Three possible reaction mechanisms involving the formation of β-agostic complexes were considered. The energy and thermodynamic characteristics for different reaction pathways were calculated. Corresponding activation energies lie in the range 3.9-6.8 kcal mol−1. Kluwer Academic/Plenum Publishers, 2000 ethylene nationallicence polymerization nationallicence zirconocenes nationallicence nonempirical quantum-chemical calculations nationallicence density functional theory nationallicence Nifant'ev I. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Ustynyuk L. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Laikov D. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/7(2000-07-01), 1164-1173 1066-5285 49:7<1164 2000 49 11172 https://doi.org/10.1007/BF02495756 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02495756 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nifant'ev I. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Ustynyuk L. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Laikov D. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/7(2000-07-01), 1164-1173 1066-5285 49:7<1164 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer