<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

Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: +48 22 504 1252, Fax: +48 22 811 1917

Nukleonika

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

Crystal structures and conformers of CyMe-BTBP

{"article-title":{"sub":4,"content":["Crystal structures and conformers of CyMe","-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...

Crystal structures and conformers of CyMe₄-BTBP

Online veröffentlicht: 30. Dez. 2015

Seitenbereich: 853 - 857

Eingereicht: 17. Juni 2015

Akzeptiert: 05. Sept. 2015

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

Schlüsselwörter
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

Online veröffentlicht: 30. Dez. 2015

Seitenbereich: 853 - 857

Eingereicht: 17. Juni 2015

Akzeptiert: 05. Sept. 2015

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

Schlüsselwörterconformers, 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

Schlüsselwörter
conformers, crystal structure, CyMe4-BTBP, DFT calculations