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  1. 1 Nukleonika

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  1. 1 2015

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  1. 1 Lyczko K.

  2. 1 Ostrowski S.

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Crystal structures and conformers of CyMe4-BTBP

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Lyczko K., Ostrowski S.
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issue 4
853-857
EN
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.
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