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2015 | 60 | 4 | 853-857
Article title

Crystal structures and conformers of CyMe4-BTBP

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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.
Physical description
1 - 12 - 2015
17 - 6 - 2015
30 - 12 - 2015
5 - 9 - 2015
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