Some Empiric Correlations between the Thermodynamic Properties of Butanoic Acid, Aspartic Acid, 1-Propanol and their Infrared Spectra.

A new method for calculating vibrational modes in the infrared region of the spectrum is proposed. The method is based on the thermodynamic parameters of the molecules: standard molar Gibbs free energy change of the molecular formation ΔG0f, standard molar enthalpy change of molecular formation ΔH0f and standard molar entropy of molecule S0. From these thermodynamics parameters the vibrational modes can be calculated using TG=ΔG0f/S0 and TH=ΔH0f/S0 as apparent temperatures. After conversion of the thermal energy kTG and kTH (where k is Boltzmann constant) to energy of electromagnetic quanta hfG and hfH (where f is the frequency), one can calculate the wavenumbers of vibrational modes as: kTG/(ch) and kTH/(ch) (where c is the speed of light and h is the Planck constant). [ABSTRACT FROM AUTHOR]