Quantum chemical study of the substituent effect on pKa of molecules with conjugated bonds using the PPP method
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Abstract
It is shown that the change of pKa of unsubstituted heterocyclic compounds on substitution is proportional to the difference of the residual π-electron charges at the position where the functional group is introduced in the unsubstituted heterobase and its conjugated acid.
Keywords
Heterocyclic Compound Chemical Study Substituent Effect Quantum Chemical Study Unsubstituted Heterocyclic Compound
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