Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates.

Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates. Research Abstract Details 

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Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates. Abstract Text:

Dong Zhang, Telo,Chen Liao,Sean E Hightower,Edward L Clennan,Dong Zhang,João P Telo,Chen Liao,Sean E Hightower,Edward L Clennan,

The synthesis and spectral properties of a new 2,2'-bipyridinium ion, 1,1'-dimethyl-4,4'-(dimethylamino)-2,2'-bipyridinium bis(tetrafluoroborate) are reported. Rotation of the dimethylamino group is slow at room temperature on the 400 MHz 1H and 100 MHz 13C NMR time scales. Complete line shape fit of the dynamically broadened NMR spectra was used to determine the activation barriers for this process. The first complete set of UV-vis spectra for a 2,2'-bipyridinium dication and its one- and two-electron reduced products was reported. TD-DFT calculations were used to help assign the origin of the long wavelength absorptions in these species. The effect of substituents on the energies and conformational potential energy surfaces of all three species were also examined using the B3LYP/6-31G(d) computational method.

Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates. Publishing Authors By Initials

D Zhang,JP Telo,C Liao,SE Hightower,EL Clennan,D Zhang,JP Telo,C Liao,SE Hightower,EL Clennan,

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Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. A

VOLUME: 111

Page Numbers: 13567-74

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ISSN: 1089-5639

DAY: 27

MONTH: Dec

YEAR: 2007

Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Experimental and computational studies of nuclear substituted 1,1'-dimethyl-2,2'-bipyridinium tetrafluoroborates.

AFFILIATION: Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071, and Instituto Superior Técnico, Química Orgânica, Av. Rovisco Pais, P-1049-001 Lisboa, Portugal.

Country: United States

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MEDLINETA: J Phys Chem A

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