<abstract xmlns="http://www.w3.org/1999/xhtml"> 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.</abstract>

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.

Crystal structures and conformers of CyMe4-BTBP

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Crystal structures and conformers of CyMe-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...

Crystal structures and conformers of CyMe₄-BTBP

Publicado en línea: 30 dic 2015

Páginas: 853 - 857

Recibido: 17 jun 2015

Aceptado: 05 sept 2015

DOI: https://doi.org/10.1515/nuka-2015-0149

Palabras clave
conformers, crystal structure, CyMe4-BTBP, DFT calculations

© by Krzysztof Lyczko

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Crystal structures and conformers of CyMe4-BTBP

Publicado en línea: 30 dic 2015

Páginas: 853 - 857

Recibido: 17 jun 2015

Aceptado: 05 sept 2015

DOI: https://doi.org/10.1515/nuka-2015-0149

Palabras claveconformers, crystal structure, CyMe4-BTBP, DFT calculations

© by Krzysztof Lyczko

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Crystal structures and conformers of CyMe₄-BTBP

Palabras clave
conformers, crystal structure, CyMe4-BTBP, DFT calculations