Mo self-consistent-field (scf) calculations of quinoline and its derivatives. 3. Protonation energies and basic properties
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The basic properties (pKNH+) of quinoline and its amino-, methoxy-, and S-methyl-substituted derivatives (substitution in the 2–8 positions of the quinoline ring) are compared with the bond energy [E(NhetH)], the charge on the nitrogen atom (qN), and the protonation energy (Ep) calculated within the CNDO/2 approximation with partial optimization of the geometry of the molecules.
KeywordsNitrogen Organic Chemistry Nitrogen Atom Basic Property Methoxy
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