Conformational analysis of alkyl- and fluoroalkylcyclohexanecarboxylic acids by infrared spectroscopy methods

摘要

Modelling of IR spectra has been carried out for alkyl- and fluoroalkylcyclohexanecarboxylic acid sets, which experimental spectra in the temperature range of 77-500 K were received earlier. This modelling took into account the conformational mobility of molecules and the hydrogen bond energy decreasing in H-complexes during heating. Temperature dependent changes of spectra have been shown to be caused by conformational transitions, accompanied with turns of the alkyl (fluoroalkyl) radical or carboxylic groups and the energy decreasing of hydrogen bond during heating.