Crystal structures and conformers of CyMe₄-BTBP

• Autorzy: Krzysztof Lyczko , Slawomir Ostrowski
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

conformers; crystal structure; CyMe4-BTBP; DFT calculations

• Czasopismo: Nukleonika
• Rocznik: 2015
• Tom: 60
• Numer: 4
• Strony: 853-857

Daty

wydano

2015-12-01

otrzymano

2015-06-17

zaakceptowano

2015-09-05

online

2015-12-30

Twórcy

autor

Krzysztof Lyczko

• Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: [phone], Fax: [phone],

autor

Slawomir Ostrowski

• Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: [phone], Fax: [phone]

Bibliografia

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Identyfikatory

DOI

10.1515/nuka-2015-0149