A study by Raman spectroscopy and the semiempirical AM1 method on several 1,2-dihydroxybenzene solutions
✍ Scribed by J.T.López Navarrete; F.J. Ramírez
- Book ID
- 108008839
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 634 KB
- Volume
- 49
- Category
- Article
- ISSN
- 1386-1425
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📜 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\
flat region. The analysis of the theoretical results shows that the solvent reaction field decreases the energy barriers for the ring-opening processes and a stabilization of the oxyallyl intermediates takes place. The calculated relative barrier heights are in good agreement with the experimental d
The structures and the crystallographic data for monensin and its complexes with Na + , K + and Ag + cations have been compared with the parameters calculated by the PM5, PM3 and AM1d semiempirical methods. It is demonstrated that the PM5 calculations are effective for the visualisation of the proba