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

• Type: Article in International Scientific Journal
• Date: 2004

Authors

Suwattanamala, A (Author) Other; Magalhaes, AL (Author) FCUP; Gomes, JANF (Author) FCUP

Journal

Title: Chemical Physics Letters

Vol. 385

Pages: 368-373

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 17 Citations

Scopus - 17 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6