甲基乙烯基磷酸酯开环聚合反应机理的量子化学建模数据。

Data for quantum-chemical modeling of the mechanisms of ring-opening polymerization of methyl ethylene phosphate.

作者信息

Nifant'ev Ilya E, Shlyakhtin Andrey V, Kosarev Maxim A, Komarov Pavel D, Karchevsky Stanislav G, Ivchenko Pavel V

机构信息

M.V. Lomonosov Moscow State University, Department of Chemistry, Leninskie Gory 1-3, Moscow, 119991, Russia.

A.V. Topchiev Institute of Petrochemical Synthesis RAS, Leninsky Avenue 29, Moscow, 119991, Russia.

出版信息

Data Brief. 2019 Aug 29;26:104431. doi: 10.1016/j.dib.2019.104431. eCollection 2019 Oct.

DOI:10.1016/j.dib.2019.104431

PMID:31528673

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6743007/

Abstract

The data presented in this paper are related to the research article entitled "Mechanistic study of transesterification in TBD-catalyzed ring-opening polymerization of methyl ethylene phosphate" (Nifant'ev et al., 2019). In this data article, we present 3D molecular information of 76 structures for TBD-catalyzed transformations of methyl ethylene phosphate (MeOEP) and trimethyl phosphate (TMP). We also present 3D molecular information for 24 complexes that model the reaction profile of transesterification of poly(MeOEP) and TMP catalyzed by 2,6-di--butyl-4-methylphenoxy magnezium species, complementing the article "Mechanistic insights of BHT-Mg-catalyzed ethylene phosphate's coordination ring-opening polymerization: DFT modeling and experimental data" (Nifant'ev et al., 2018). The data contains stationary points and transition states (TS) along the first propagation step of MeOEP ring-opening polymerization (ROP) for alternative amide and donor-acceptor mechanisms, initiated by EtOH in the presence of TBD; stationary points and TS for MeOH and HOCHCHOP(O)(OMe) initiated ROP of MeOEP; and stationary points and TS for transesterification of poly(MeOEP) and TMP. In addition, the data contains stationary points and transition states for the ROP of MeOEP and transesterification of poly(MeOEP) and TMP catalyzed by 2,6-di--butylphenoxy magnesium complex. The data are provided in a PDB format that can be used for further studies.

摘要

本文所呈现的数据与题为《TBD催化甲基乙烯磷酸酯开环聚合中酯交换反应的机理研究》（尼凡杰夫等人，2019年）的研究论文相关。在本数据文章中，我们展示了76种结构的三维分子信息，这些结构涉及TBD催化的甲基乙烯磷酸酯（MeOEP）和磷酸三甲酯（TMP）的转化反应。我们还展示了24种配合物的三维分子信息，这些配合物模拟了由2,6 - 二 - 丁基 - 4 - 甲基苯氧基镁物种催化的聚（MeOEP）和TMP酯交换反应的反应历程，对《BHT - Mg催化乙烯磷酸酯配位开环聚合的机理见解：DFT建模与实验数据》（尼凡杰夫等人，2018年）一文起到补充作用。该数据包含了在TBD存在下由乙醇引发的MeOEP开环聚合（ROP）第一步增长过程中，替代酰胺和供体 - 受体机理的驻点和过渡态（TS）；MeOH和HOCHCHOP(O)(OMe)引发的MeOEP ROP的驻点和TS；以及聚（MeOEP）和TMP酯交换反应的驻点和TS。此外，该数据还包含了由2,6 - 二 - 丁基苯氧基镁配合物催化的MeOEP ROP以及聚（MeOEP）和TMP酯交换反应的驻点和过渡态。数据以PDB格式提供，可用于进一步研究。