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  • Title: 3-(4-Bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline: X-ray and density functional theory (DFT) studies.
    Author: Langer V, Scholtzová E, Koós M.
    Journal: Acta Crystallogr C; 2007 Jun; 63(Pt 6):o340-2. PubMed ID: 17551198.
    Abstract:
    In the crystal structure of the title compound, C(23)H(22)BrN(3), 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...pi 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.
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