DATASET FOR: Solvents Promote Selective TEDA2+. Formation Driven through a Pnicogen Bond in Selectfluor

This data presents evidence of decomposition of Selectfluor in solution, increased as solvent donor nature increases. Evidence is based on NMR (1H-NMR and 19F-NMR) and EPR data in different solvents. Titration of Selectfluor with solvents in presented. 19-FNMR spectra for association between Selectfluor-solvent is shown for DMF, acetonitrile and acetone. Data for theoretical calculations of complexation between Selectfluor and solvent (1, 2 or 3 solvent molecules) are shown. Document .log and .fchk for each complexation is presented. The work plans the decomposition of Selectfluor in solution, which is promoted by a pnicogen bond. Data for decomposition (NMR and EPR), for association binding (titration from 19F-NMR) and definition of modes of interaction through DFT-calculations.