Vibrational Spectrum of p-Amyloxybenzylidene-p-Toluidine in the Crystalline Phase
DOI:
https://doi.org/10.15407/ujpe56.9.887Keywords:
-Abstract
The Raman spectrum of p-amyloxybenzylidene-p-toluidine (ABT) liquid crystal in the crystalline phase has been analyzed. The spectrum was recorded in a spectral range of 0–165 cm–1 and at room temperature (T = 293 K). The quantum-chemical computer simulation of a molecular geometry has been carried out, and the vibrational frequencies of ABT molecules have been calculated by applying the B3LYP/6-31G(d, p) method. The results of quantum-chemical computer simulation were used to interpret the experimental Raman spectrum. The conformational parameters of ABT molecules in the crystalline phase have been determined.
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