| Publication Type |
Journal Article |
| Title |
Experimental and computational studies of nuclear substituted 1,1 -dimethyl-2,2 -bipyridinium tetrafluoroborates |
| Authors |
Dong Zhang J. P. Telo Chen Liao Sean E. Hightower Edward L. Clennan |
| Groups |
BioMol |
| Journal |
JOURNAL OF PHYSICAL CHEMISTRY A |
| Year |
2007 |
| Month |
December |
| Volume |
111 |
| Number |
51 |
| Pages |
13567-13574 |
| 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 dirnethylamino group is slow at room temperature on the 400 MHz H-1 and 100 MHz C-13 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. |
| DOI |
http://dx.doi.org/10.1021/jp074323u |
| ISBN |
|
| Publisher |
AMER CHEMICAL SOC |
| Book Title |
|
| ISSN |
1089-5639 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:000251792400035 |
| Observations |
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