Crystal structures and conformers of CyMe4-BTBP

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 model...

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Bibliographic Details
Main Authors: Lyczko Krzysztof, Ostrowski Slawomir
Format: Article
Language:English
Published: Sciendo 2015-12-01
Series:Nukleonika
Subjects:
conformers
crystal structure
cyme4-btbp
dft calculations
Online Access:https://doi.org/10.1515/nuka-2015-0149
Description
Summary: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.
ISSN:0029-5922

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