DFT and IR spectroscopic analysis of p-tert-butylthiacalix[4]arene.
Vibrational analysis of p-tert-butylthiacalix[4]arene based on an experimental mid and far IR spectra is described here. Density functional calculations of a most stable cone conformer related to crystalline solid FT-IR spectra in the temperature range up to 180 degrees C as well spectra of dilute solution have been used to obtain a better understanding of conformational state and a hydrogen bonding of p-tert-butylthiacalix[4]arene. Complete assignments were made for experimental FT-IR spectra of the cone conformer. Heating (up to 180 degrees C) of crystalline p-tert-butylthiacalix[4]arene did not change both conformational and cooperative H-bonding state of its molecules. A temperature spectral effect seems to be due to some relaxation of crystal packing mostly viewed on the OH bands.
Kazan State Architect and Civil Engineering University, 1 Zelenaya, 420043 Kazan, Russia. furer@ksaba.ru
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Furer
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Borisoglebskaya
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Zverev
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Kovalenko
D008958:Models, Molecular; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
D010636:Phenols; C442852:p-tert-butylthiacalix(4)arene