Band intensity in the IR spectra and conformations of calix[4]arene and thiacalix[4]arene.
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.
Furer
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VL
Department of Physics, Kazan State Architect and Civil Engineering Academy, 1 Zelenaya, 420043 Kazan, Russia. furer@ksaba.ru
Borisoglebskaya
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EI
Kovalenko
V I
VI
D047250:Calixarenes / Q000737:chemistry*; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D019265:Spectroscopy, Near-Infrared; D013440:Sulfides / Q000737:chemistry*
D010636:Phenols; D013440:Sulfides; C121325:calix(4)arene; C500450:thiacalix(4)arene; D047250:Calixarenes