Published October 18, 2022 | Version v1
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Calculated structures of РТТА-nLi and Cartesian coordinates

Authors/Creators

  • 1. Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
  • 2. Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS; Lomonosov Moscow State University

Description

The file contains quantum-chemical calculations of the interaction of PTTA oligomers with different numbers of lithium atoms. And also investigated the data of interaction in the presence of two solvents: dimethyl carbonate (DMC) and tetraglyme (G4).

 

The file contains calculated structures and cartesian coordinates of complex PTTA4[Li+(DMC)2] and products of reductive metallation of PTTA2 oligomer with 8 Li atoms and with 12 Li atoms.

Calculated structures of the ion pairs [Li+(DMC)4] [PF6-] and [Li+G4] [PF6-].

Calculated structures of complexes PTTA4[Li+(DMC)2] [PF6-], PTTA4[Li+G4] [PF6-] and PTTA4{[Li+(DMC)2] [PF6-]}2.

Calculated structures of complexes (PTTA3)3[Li+(DMC)2] [PF6-] and (PTTA3)3 [Li+G4] [PF6-].

Calculated specific metalation energies DЕn  of PTTA2 oligomer.

Calculated structures of the isomers РТТА2(Li)2 with Li atoms coordinated at (N,N), (O,O), (O,N) and (N,O) chelate knot.

Calculated structures of РТТА2(Li)4, РТТА2(Li)6 and dimers [PTTA2(Li4)]2 and [PTTA2(Li6)]2.

Notes

This work was supported by the Ministry of Education and Science of the Russian Federation, project no. AAAA-A19-119111390022-2.

Files

Calculated structures PTTA-Li and coordinates.pdf

Files (2.1 MB)