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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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

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record_format	Article
spelling	doaj-21e0fe192f42473ea2eaa40753a467922021-09-06T19:21:14ZengSciendoNukleonika0029-59222015-12-0160485385710.1515/nuka-2015-0149nuka-2015-0149Crystal structures and conformers of CyMe4-BTBPLyczko Krzysztof0Ostrowski Slawomir1Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: +48 22 504 1252, Fax: +48 22 811 1917Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: +48 22 504 1252, Fax: +48 22 811 1917The 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.https://doi.org/10.1515/nuka-2015-0149conformerscrystal structurecyme4-btbpdft calculations
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Lyczko Krzysztof Ostrowski Slawomir
spellingShingle	Lyczko Krzysztof Ostrowski Slawomir Crystal structures and conformers of CyMe4-BTBP Nukleonika conformers crystal structure cyme4-btbp dft calculations
author_facet	Lyczko Krzysztof Ostrowski Slawomir
author_sort	Lyczko Krzysztof
title	Crystal structures and conformers of CyMe4-BTBP
title_short	Crystal structures and conformers of CyMe4-BTBP
title_full	Crystal structures and conformers of CyMe4-BTBP
title_fullStr	Crystal structures and conformers of CyMe4-BTBP
title_full_unstemmed	Crystal structures and conformers of CyMe4-BTBP
title_sort	crystal structures and conformers of cyme4-btbp
publisher	Sciendo
series	Nukleonika
issn	0029-5922
publishDate	2015-12-01
description	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.
topic	conformers crystal structure cyme4-btbp dft calculations
url	https://doi.org/10.1515/nuka-2015-0149
work_keys_str_mv	AT lyczkokrzysztof crystalstructuresandconformersofcyme4btbp AT ostrowskislawomir crystalstructuresandconformersofcyme4btbp
_version_	1717774870857646080

Crystal structures and conformers of CyMe4-BTBP

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