Structure-Based Relative Energy Prediction Model: A Case Study of Pd(II)-Catalyzed Ethylene Polymerization and the Electronic Effect of Ancillary Ligands

• DOI: 10.1021/acs.jpcb.1c05143
• Publication Date: 2021-10-25T18:21:33Z
• Authors: Han Lu; Xiaohui Kang; Yi Luo
• Keywords: Electronics; Ethylenes; Ligands; 01 natural sciences; Catalysis; Polymerization; 0104 chemical sciences

Rapidly mapping a reaction energy profile to understand the mechanism is of great importance and highly desired for discovery new chemical reactions. Herein, combination density functional theory (DFT) calculations regression analysis has been applied construct quantitative structures-based prediction models, considering Pd(II)-catalyzed ethylene polymerization as an example, rapid construction profile. It inspiring that only geometrical parameters center one species are capable predicting whole with high accuracy. The energies insertion β-H elimination, which directly correlate activity possibility branch formation, were studied elucidate electronic effects ancillary ligands. Further analyses these models from statistical points view afforded useful information on design catalyst ligand. current work expected methodologically shed light rapidly reactions further provide development