The Study of Stability and Structure of the Interaction Between β-Carotene Compounds with Methanol, Ethanol, Acetone, Chloroform, Carbon Tetrachloride, Cyclohexane, and N-Hexane using the Hartree-Fock and the Density Functional Theory Method

Abstract

The purpose of this study was to determine the stability and structure on the interaction between β-carotene compounds with methanol, ethanol, acetone, chloroform, carbon tetrachloride, cyclohexane, and n-hexane compounds. This research is a molecular modeling using computational chemistry calculations with the function/basis set RHF/3-21G and B3LYP/3-21G. The computational chemistry calculations used Gaussian 09 Revision D 01 and visualization used the Jmol and Avogadro software. The data obtained from computational chemistry calculations with the function/basis set RHF/3-21G on the interaction between β-carotene -methanol compounds are ΔE = -11.899 kJ / mol, β-carotene -ethanol ΔE = -12.256 kJ/mol, β-carotene -acetone ΔE = -9.276 kJ/mol, β-carotene -chloroform ΔE = 5.262 kJ/mol, β-carotene -carbon tetrachloride ΔE = 3.747 kJ/mol, β-carotene-cyclohexane ΔE = 2.691 kJ/mol, β-carotene-n-hexane ΔE = 6.453 kJ/mol. The data obtained with the function/basis set B3LYP/3-21G on the interaction between β-carotene-methanol compounds are ΔE = -24.588 kJ/mol, β-carotene -ethanol ΔE = -25.123 kJ/mol, β-carotene -acetone ΔE = -18.140 kJ/mol, β-carotene -chloroform ΔE = 2.255kJ/mol, β-carotene -carbon tetrachloride ΔE = -1.187 kJ/mol, β-carotene-cyclohexane ΔE = -0.801 kJ/mol, β-carotene -hexane ΔE = -0.412 kJ/mol. Based on the analysis of thermodynamic data from computational chemistry calculations with the function / basis set UHF/3-21G and B3LYP/3-21G, it was found that β-carotene-ethanol and β-carotene-methanol mixtures had very stable mixtures.