Asep Wahyu Nugraha, Zainuddin Muchtar, Iis Siti Jahro, Ani Sutiani, Haqqi Annazili Nasution, Atthar Luqman Ivansyah
The purpose of this study was to determine the stability and structure on the interaction between ß-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 ß-carotene -methanol compounds are ?E = -11.899 kJ / mol, ß-carotene -ethanol ?E = -12.256 kJ/mol, ß-carotene -acetone ?E = -9.276 kJ/mol, ß-carotene -chloroform ?E = 5.262 kJ/mol, ß-carotene -carbon tetrachloride ?E = 3.747 kJ/mol, ß-carotene-cyclohexane ?E = 2.691 kJ/mol, ß-carotene-n-hexane ?E = 6.453 kJ/mol. The data obtained with the function/basis set B3LYP/3-21G on the interaction between ß-carotene-methanol compounds are ?E = -24.588 kJ/mol, ß-carotene -ethanol ?E = -25.123 kJ/mol, ß-carotene -acetone ?E = -18.140 kJ/mol, ß-carotene -chloroform ?E = 2.255kJ/mol, ß-carotene -carbon tetrachloride ?E = -1.187 kJ/mol, ß-carotene-cyclohexane ?E = -0.801 kJ/mol, ß-carotene -hexane ?E = -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 ß-carotene-ethanol and ß-carotene-methanol mixtures had very stable mixtures. © Published under licence by IOP Publishing Ltd.
Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Willem Iskandar V, Medan Estate Medan, 20222, Indonesia; Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung, 40132, Indonesia; Analytical Chemistry Division, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung, 40132, Indonesia
