A theoretical study of malonate ion and its metal binding by ab initio and semiempirical techniques
β Scribed by K.E. Gottschalk; R.G. Hiskey; L.G. Pedersen; K.A. Koehler
- Book ID
- 119115624
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 284 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\
Ab initio calculations of a chemical shift at the HF/6-31G(d,p)//B3LYP/6-31G(d) level on a model system representing the interaction between Zn ++ and the thiazoline ring of Bacitracin A is used for studying the binding mode between the metal ion and the ring system. The simulations show that a rein