Université de Fribourg

Tautomerism in 1-phenylazo-4-naphthols: experimental results vs quantum-chemical predictions

Antonov, Liudmil ; Kurteva, Vanya ; Crochet, Aurélien ; Mirolo, Laurent ; Fromm, Katharina M. ; Angelova, Silvia

In: Dyes and Pigments, 2012, vol. 92, no. 1, p. 714–723

The reliability in the description of the tautomerism of 1-phenylazo-4-naphthol by using of HF and MP2 ab initio levels of theory and DFT methods with variety of pure GGA (OLYP), hybrid (B3LYP and B3PW91), long range corrected (LC-BLYP) and double-hybrid (B2PLYP and mPW2PLYP) functionals with large number of basis sets was estimated. In this evaluation three criteria were used: reproduction...