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Table 6 The relative energies a and the statistical Boltzmann distribution weighted values of the most stable azo-hydrazone tautomers of dye 1

From: Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes

Tautomer of dye 1 Relative energies [kcal mol–1] Statistical Boltzmann distribution weighted values [%]
A 21.729 0.00
B 0.000 100.00
  1. a The energies were calculated relative to the energy of the most stable tautomer (B) of dye 1, which represents an energy minimum (Data were obtained at the B3LYP/6-31G* level).