Jitonnom Jitrayut, Meelua Wijitra
Division of Chemistry, School of Science, University of Phayao, Phayao, 56000 Thailand.
Data Brief. 2018 Sep 19;20:1867-1869. doi: 10.1016/j.dib.2018.09.042. eCollection 2018 Oct.
The data presented in this paper are related to the research article entitled "Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A "naked model" DFT study" (Jitonnom and Meelua, 2017) [1]. In this data article, we present 3D molecular information of 29 zirconocene catalysts that differ in electronic and steric properties. The data contains all cationic species along the initiation and first propagation step of the polymerization, which are provided in a PDB format that can be used for further studies.
本文所呈现的数据与题为《阳离子锆茂催化剂催化碳酸三亚甲酯聚合反应中配体结构的影响：“裸模型”密度泛函理论研究》（Jitonnom和Meelua，2017年）[1]的研究论文相关。在本数据文章中，我们展示了29种锆茂催化剂的三维分子信息，这些催化剂在电子和空间性质上存在差异。数据包含了聚合反应引发和第一步链增长过程中的所有阳离子物种，以PDB格式提供，可用于进一步研究。
