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

Authors
  • Zhang, Dong
  • Telo, João P
  • Liao, Chen
  • Hightower, Sean E
  • Clennan, Edward L
Type
Published Article
Journal
The journal of physical chemistry. A
Publication Date
Dec 27, 2007
Volume
111
Issue
51
Pages
13567–13574
Identifiers
PMID: 18092762
Source
Medline
License
Unknown

Abstract

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.

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