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

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

doi:10.1016/j.dib.2019.104431

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

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

Authors

Ilya E Nifant'ev^{1

2}, Andrey V Shlyakhtin¹, Maxim A Kosarev¹, Pavel D Komarov², Stanislav G Karchevsky³, Pavel V Ivchenko^{1

2}

Affiliations

¹ M.V. Lomonosov Moscow State University, Department of Chemistry, Leninskie Gory 1-3, Moscow, 119991, Russia.
² A.V. Topchiev Institute of Petrochemical Synthesis RAS, Leninsky Avenue 29, Moscow, 119991, Russia.
³ Joint-stock Company "Institute of Petroleum Refining and Petrochemistry", Iniciativnaya Str. 12, Ufa, 450065, Republic of Bashkortostan, Russia.

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-tert-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 HOCH₂CH₂OP(O)(OMe)₂ 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-tert-butylphenoxy magnesium complex. The data are provided in a PDB format that can be used for further studies.

Keywords: Coordination catalysis; DFT; Ethylene phosphates; Organocatalysis; Ring-opening polymerization.