Band intensity in the IR spectra and conformations of calix[4]arene and thiacalix[4]arene

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Jan 1;61(1-2):355-9. doi: 10.1016/j.saa.2004.05.009.

Abstract

The experimental IR and Far IR spectra of the calix[4]arene, p-tert-butylcalix[4]arene, thialcalix[4]arene and p-tert-butylthiacalix[4]arene were examined at different temperatures and interpreted. The band frequencies and intensities in the IR spectra of the calix[4]arene and thialcalix[4]arene were calculated. The absorption curves of the four possible calix[4]arene conformations: cone, partial cone, 1,2- and 1,3-alternate were computed. The bands characteristic for each conformation are defined and assigned. The obtained spectra-structure correlation can be used for the characteristic of calixarenes conformation.

MeSH terms

  • Calixarenes / chemistry*
  • Molecular Structure
  • Phenols / chemistry*
  • Spectroscopy, Near-Infrared
  • Sulfides / chemistry*

Substances

  • Phenols
  • Sulfides
  • calix(4)arene
  • thiacalix(4)arene
  • Calixarenes