Unravelling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P,O]‐Chelated Nickel Complexes for Olefin Polymerization: Insights from Computational DFT Studies

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Unravelling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P,O]‐Chelated Nickel Complexes for Olefin Polymerization: Insights from Computational DFT Studies" where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... Folder structure: --/ligands/ contains DFT optimized structures of auxiliary ligands L1-L5 --/XIII/ contains optimized DFT structures and constrained optimized DFT structures for catalyst system XIII --/XIV/ contains optimized DFT structures and constrained optimized DFT structures for catalyst system XIV本文件夹包含配套于论文《揭示用于烯烃聚合的中性[P,O]螯合镍配合物异构化的机制及辅助配体的影响：基于密度泛函理论（DFT）计算研究的深入洞察》的经DFT优化的几何结构，文件格式为.xyz，同时附带气相能量E。当存在构象异构体时，其命名始终按照吉布斯自由能由低到高的升序排列，起始为c1（有时可省略），后续依次为c2、c3……。文件夹组织结构如下： --/ligands/ 目录存放辅助配体L1至L5的DFT优化结构 --/XIII/ 目录存放催化剂体系XIII的DFT优化结构与约束优化DFT结构 --/XIV/ 目录存放催化剂体系XIV的DFT优化结构与约束优化DFT结构