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Effect of Self-Association on the Phase Stability of Triphenylamine Derivatives

Effect of Self-Association on the Phase Stability of Triphenylamine Derivatives

Carlos F R A C Lima, José C S Costa, André Melo, Hilário R Tavares, Artur M S Silva, Luís M N B F Santos

J Phys Chem A. 2015 Jun 25;119(25):6676-82.

PMID: 26035212

Abstract:

The self-association equilibrium, i.e. formation of noncovalent dimers, in two triphenylamine derivatives, TPD (N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine) and mMTDAB (1,3,5-tris[(3-methylphenyl)phenylamino]benzene), in solution was evaluated by (1)H NMR spectroscopy. The gas-phase energetics of the respective dimerization processes was explored by computational quantum chemistry. The results indicate that self-association is significantly more extensive in TPB than in TDAB. It is proposed that this fact helps to explain why TPB presents a stability higher than expected in the liquid phase, which is reflected in a lower melting temperature, a less volatile liquid, and possibly a higher tendency to form a glass. These results highlight the influence of self-association on the phase equilibria and thermodynamic properties of pure organic substances.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP138143234	1,3,5-Tris[(3-methylphenyl)phenylamino]benzene		138143-23-4	Price

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