Accurate 13 C and 15 N Chemical Shift and 14 N Quadrupolar Coupling Constant Calculations in Amino Acid Crystals: Zwitterionic, Hydrogen-Bonded Systems
โ Scribed by Strohmeier, Mark; Stueber, Dirk; Grant, David M.
- Book ID
- 121371406
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 304 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
## Abstract ^13^C chemical shieldings and ^14^N and ^2^H electric field gradient (EFG) tensors of Lโalanylglycine (Lโalagly) dipeptide were calculated at RHF/6โ31 + + G\*\* and B3LYP/6โ31 + + G\*\* levels of theory respectively. For these calculations a crystal structure of this dipeptide obtained
Both the 13 C and 15 N chemical shifts of a number of quinoxalines substituted in position 2 with the pelectron excess 2'-benzo [b]furanyl substituent which has in position 3' a hydroxy or amino group could be satisfactorily calculated by the GIAO method on the basis of HF and DFT ab initio structur
## Abstract According to the ^1^H, ^13^C and ^15^N NMR spectroscopic data and DFT calculations, bifurcated N๏ฃฟHยทยทยทN and N๏ฃฟHยทยทยทO intramolecular hydrogen bond is shown to be present in 2โtrifluoroacetylโ5โ(2โฒโpyridyl)โpyrrole. This bifurcated hydrogen bond causes an increase in the absolute size of th