Structure and conformational equilibrium of new thiacalix[4]arene derivatives

• Tipo: Artigo em Revista Científica Internacional
• Data: 2004

Autores

Suwattanamala, A (Autor) Outra; Magalhaes, AL (Autor) FCUP; Gomes, JANF (Autor) FCUP

Revista

Título: Chemical Physics Letters

Vol. 385

Páginas: 368-373

ISSN: 0009-2614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 17 Citações

Scopus - 17 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-000-BKT

DOI: 10.1016/j.cplett.2004.01.008

Abstract (EN): Density functional theory was used to study the structure and conformational equilibrium of tetraaminothiacalix[4]arene (1) and tetramercaptothiacalix[4]arene (2), which are expected to open a new area of host-guest chemistry. All the calculations predict the cone as the most stable conformer for both compounds, which is in good agreement with an earlier theoretical study on the parent thiacalix[4]arene. It is shown that different substituents at the lower rim do not affect the stability ordering. The intramolecular bonding between hydrogen atoms and sulfur bridges seems to be a dominant factor in stabilizing all the conformers rather than hydrogen bonds between the groups of the lower rim.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6