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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2015

Autores

Carlos F R A C Lima (Autor) Outra; Costa, JCS (Autor) FCUP; Andre Melo (Autor) Outra; Hilario R Tavares (Autor) Outra; Artur M S Silva (Autor) Outra; Luis M N B F Santos (Autor) FCUP

Revista

Título: Journal of Physical Chemistry A

Vol. 119

Páginas: 6676-6682

ISSN: 1089-5639

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 3 Citações

Scopus - 3 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-00G-CNJ

DOI: 10.1021/acs.jpca.5b01079

Abstract (EN): The self-association equilibrium, i.e. formation of noncovalent dimers; in two triphenylamine derivative TPD (N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine) and mMTDAB (1,3,5-tri[(3-methylphenyl)phenylamino]benzene), in solution was evaluated by H-1 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7