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Reactivity of substituted isopropylbenzenes to hydroperoxidation: metal catalysis and quantum chemical calculation

✍ Scribed by P. Pelikán; S. Weerarathna; M. Hronec


Publisher
Elsevier Science
Year
1983
Weight
490 KB
Volume
19
Category
Article
ISSN
0304-5102

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Insights from ab initio quantum chemical
✍ José S. Duca; Vincent S. Madison 📂 Article 📅 2005 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 136 KB

## Abstract Ab initio calculations were employed to compute pKa values and tautomer properties of a series of substituted pyrazolopyridines. The results show that the neutral 1H tautomer predominates, but upon protonation this proton migrates to give the preferred charged [2H,7H] tautomer. The basi