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

Content Provider	Semantic Scholar
Author	Langer, Vratislav Scholtzová, Eva Koóš, Miroslav
Copyright Year	2007
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.
File Format	PDF HTM / HTML
DOI	10.1107/S0108270107020689
Alternate Webpage(s)	http://journals.iucr.org/c/issues/2007/06/00/dn3043/dn3043.pdf
PubMed reference number	17551198
Alternate Webpage(s)	https://doi.org/10.1107/S0108270107020689
Journal	Medline
Volume Number	63
Part	6
Journal	Acta crystallographica. Section C, Crystal structure communications
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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