A screening DFT study of the para-substituent effect on local hyper-softness in bis(phenoxy-imine) titanium complexes to get insights about their catalytic activity in ethylene polymerization › Research Explorer

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A screening DFT study of the para-substituent effect on local hyper-softness in bis(phenoxy-imine) titanium complexes to get insights about their catalytic activity in ethylene polymerization

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1016/j.mcat.2019.02.024
Final published version

Sergey V. Nikitin
Jesús Sánchez-Márquez
Ivan I. Oleynik
Irina Oleynik
Elena G. Bagryanskaya

Original language	English
Pages (from-to)	57-67
Number of pages	11
Journal	Molecular Catalysis
Volume	469
DOIs	https://doi.org/10.1016/j.mcat.2019.02.024
Publication status	Published - 1 May 2019

OECD FOS+WOS

Research areas

Catalytic activity, Conceptual density functional theory, Degeneracy in frontier molecular orbitals, Ethylene polymerization, FI catalysts, Hammett constant, Local hyper-softness, Substituent effect, IMINE CHELATE LIGANDS, DUAL DESCRIPTOR, KOHN-SHAM, SITE, NET CHARGES, DENSITY, POPULATION ANALYSIS, ACTIVITY VALUES, BASIS-SETS, MOLECULAR-FORCE FIELD

ID: 18816214