Conformation Effects on the Electronic Structures of β-Alanine
✍ Scribed by Tian, Shan Xi
- Book ID
- 127219856
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 213 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Band structure for the T, TG, G and TGTG' conformations of polyethylene are computed in the framework of the extended Hückel method. Significant changes of the CC bands are observed in the density of states and could in principle be detected by an XPS experiment.
The NMR shielding and indirect spin-spin coupling constants are calculated for 10 most stable conformers of b-alanine, using the B3LYP/aug-cc-pVTZ-su-1 level. In this study the focus is on determination of conformational effects and the intramolecular hydrogen bond on the NMR parameters for b-alanin