The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t
Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations
✍ Scribed by Hülya Yekeler; Dilara Özbakır
- Publisher
- Springer-Verlag
- Year
- 2001
- Tongue
- English
- Weight
- 100 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1610-2940
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📜 SIMILAR VOLUMES
As a first step toward a detailed study of solvent effects on inorganic reaction mechanisms, we have introduced the selfconsistent reaction field in a density functional scheme. To test our results, we have studied the thermodynamics of the tautomerization reactions of formamide and 2-pyridone, for
## Abstract The ^295^Pt and ^205^Tl NMR chemical shifts of the complexes [(NC)~5~PtTl(CN)~__n__~]^__n__−^ __n__=0–3, and of the related system [(NC)~5~PtTlPt(CN)~5~]^3−^ have been computationally investigated. It is demonstrated that based on relativistically optimized geometries, by applying an