Insights from ab initio quantum chemical
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José S. Duca; Vincent S. Madison
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Article
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2005
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Wiley (John Wiley & Sons)
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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