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Number of results

Journal

2015 | 60 | 4 | 853-857

Article title

Crystal structures and conformers of CyMe4-BTBP

Content

Title variants

Languages of publication

EN

Abstracts

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.

Publisher

Journal

Year

Volume

60

Issue

4

Pages

853-857

Physical description

Dates

published
1 - 12 - 2015
received
17 - 6 - 2015
online
30 - 12 - 2015
accepted
5 - 9 - 2015

Contributors

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

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_1515_nuka-2015-0149
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