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Ab initio calculations on the hydration of dimethylpyrazole and indazole. Solvent effects on tautomeric energies.

✍ Scribed by M. Hodos̆ĕk; D. Kocjan; D. Hadz̆i


Book ID
119117266
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
575 KB
Volume
165
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES


AB initio calculations on the hydration
✍ Shigeru Ikuta 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 371 KB

The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair