Quantum similarity approach to LFER: sub
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Robert Ponec; Lluís Amat; Ramon Carbó-Dorca
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Article
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1999
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John Wiley and Sons
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English
⚖ 83 KB
👁 2 views
Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. It is proposed that the dissociation constant of a carboxylic acid may be described by the electronic density function of the COOH group and quantified by the self-similarity measure of this fragment.