Theoretical study of the conformational properties of 2,2′-bipyridine and its protonated base
✍ Scribed by Klára Szabó; Sándor Kunsági-Máté; Nándor Marek
- Book ID
- 113258292
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 224 KB
- Volume
- 333
- Category
- Article
- ISSN
- 0166-1280
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A theoretical study at the B3LYP/6-311++G(d,p) level has been carried out on 2,2 0 -, 3,3 0 -and 4,4 0 -bipyridines, as well as on their monoprotonated and diprotonated forms. The geometries, torsion angles, and the energies of the minima and transition states have been calculated with good agreemen
Time-resolved ESR spectra have been observed for the lowest triplet states of 2,2'-bipyridine (bpy) and singly protonated bpy (bpyH+) in ethanol at 77 K. With the aid of computer simulation, it is concluded that the T, sublevel is most active in S, +T, intersystem crossing in both molecules studied