- Tytuł:
- Crystal structures and conformers of CyMe4-BTBP
- Autorzy:
-
Lyczko, K.
Ostrowski, S. - Powiązania:
- https://bibliotekanauki.pl/articles/147806.pdf
- Data publikacji:
- 2015
- Wydawca:
- Instytut Chemii i Techniki Jądrowej
- Tematy:
-
conformers
crystal structure
CyMe4-BTBP
DFT calculations - Opis:
- 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.
- Źródło:
-
Nukleonika; 2015, 60, No. 4, part 2; 853-857
0029-5922
1508-5791 - Pojawia się w:
- Nukleonika
- Dostawca treści:
- Biblioteka Nauki
Artykuł