Calculated structures of РТТА-nLi and Cartesian coordinates
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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<sup>+</sup>(DMC)<sub>2</sub>] and products of reductive metallation of PTTA2 oligomer with 8 Li atoms and with 12 Li atoms. Calculated structures of the ion pairs [Li<sup>+</sup>(DMC)<sub>4</sub>] [PF<sub>6</sub><sup>-</sup>] and [Li<sup>+</sup>G4] [PF<sub>6</sub><sup>-</sup>]. Calculated structures of complexes PTTA4[Li<sup>+</sup>(DMC)<sub>2</sub>] [PF<sub>6</sub><sup>-</sup>], PTTA4[Li<sup>+</sup>G4] [PF<sub>6</sub><sup>-</sup>] and PTTA4{[Li<sup>+</sup>(DMC)<sub>2</sub>] [PF<sub>6</sub><sup>-</sup>]}<sub>2</sub>. Calculated structures of complexes (PTTA3)<sub>3</sub>[Li<sup>+</sup>(DMC)<sub>2</sub>] [PF<sub>6</sub><sup>-</sup>] and (PTTA3)<sub>3</sub> [Li<sup>+</sup>G4] [PF<sub>6</sub><sup>-</sup>]. Calculated specific metalation energies DЕ<sub>n </sub> of PTTA2 oligomer. Calculated structures of the isomers РТТА2(Li)<sub>2</sub> with Li atoms coordinated at (N,N), (O,O), (O,N) and (N,O) chelate knot. Calculated structures of РТТА2(Li)<sub>4</sub>, РТТА2(Li)<sub>6</sub> and dimers [PTTA2(Li<sub>4</sub>)]<sub>2</sub> and [PTTA2(Li<sub>6</sub>)]<sub>2</sub>.
