Crystal structures and conformers of CyMe4-BTBP

The crystal structure of new conformation of the CyMe₄-BTBP ligand (ttc) has been presented. The ttt conformer of this compound in a form of THF solvate has been also crystallized. The geometries of six possible conformations (ttt, ttc, tct, tcc, ctc and ccc) of the CyMe₄-BTBP ligand have been modeled in the gas phase and in solutions (MeOH and H₂O) by DFT calculations using B3LYP/6-31G(d,p) method. According to the calculations, in the three different media the conformers with trans orientation of the N atoms in the bipyridyl moiety are the most stable.