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3-(4-Bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline: X-ray and density functional theory (DFT) studies

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Eva Scholtzová ; Miroslav Koos
Acta Crystallographica C: Crystal Structure Communications (0108-2701). Vol. C63 (2007), 6, p. o340-o342.
[Artikel, refereegranskad vetenskaplig]

In the crystal structure of the title compound, C23H22BrN3, a strong conjugation of the pyrazoline chromophore with the aromatic rings at positions 1 and 3 is observed, as well as a significant shift in the synclinal→synperiplanar direction. The absolute structure was unequivocally determined. In the absence of clasical hydrogen-bond donors, the structure is stabilized by weak C-H…π interactions. This paper also reports the electronic structure of the title compound using NBO (natural bond order) analysis. The contributions of lone pairs to the relevant bonds were revealed.

Nyckelord: X-ray structure, conformation, absolute structure

Denna post skapades 2007-05-10.
CPL Pubid: 41456


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)


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