MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA AND THERMODYNAMICAL PROPERTIES OF 4-(4-N-HEXYLOXYPHENYL)-2-METHYL-3-BUTYN-2-OL (4HP2M3B)

Abstract

4-(4-n-hexyloxyphenyl)-2-methyl-3-butyn-2-ol compound single point energy was calculated for optimized the compound which helps the accurate path for the further computational studies. Structural, vibrational spectroscopic studies are obtained using the computational methods. Total Energy Distribution assignments are tabulated for all vibrations. This intermediate compound used as the connecting agent for laboratory reagent. Thermodynamical properties like entropy, enthalpy, Gibbs free energy are used to determine the thermal equilibrium of the compound.