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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).
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BMC Chemistry

ISSN: 2661-801X

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