title: 3-(4-Bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline: X-ray and density functional theory (DFT) studies.
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.
authors.affiliation: Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, Göteborg, Sweden. langer@chalmers.se
authors.forename: Vratislav
authors.initials: V
authors.lastname: Langer
authors.forename: Eva
authors.initials: E
authors.lastname: Scholtzová
authors.forename: Miroslav
authors.initials: M
authors.lastname: Koós
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008432:Mathematical Computing; D008958:Models, Molecular; D008968:Molecular Conformation; D011720:Pyrazoles / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: C522857:3-(4-bromophenyl)-5-(4-dimethylaminophenyl)-1-phenyl-2-pyrazoline; D011720:Pyrazoles