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

Nugraha, Asep Wahyu and Muchtar, Zainuddin and Jahro, Iis Siti and Sutiani, Ani and Nasution, Haqqi Annazili and Ivansyah, AttharLuqman (2021) 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. In: AISTSSE 2020 Journal of Physics: Conference Series.

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Abstract

he 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 ∆E = -11.899 kJ / mol, β-carotene -ethanol ∆E = -12.256 kJ/mol, β-carotene -acetone ∆E = -9.276 kJ/mol, β-carotene -chloroform ∆E = 5.262 kJ/mol, β-carotene -carbon tetrachloride ∆E = 3.747 kJ/mol, β-carotene-cyclohexane ∆E = 2.691 kJ/mol, β-carotene-n-hexane ∆E = 6.453 kJ/mol. The data obtained with the function/basis set B3LYP/3-21G on the interaction between β-carotene-methanol compounds are ∆E = -24.588 kJ/mol, β-carotene -ethanol ∆E = -25.123 kJ/mol, β-carotene -acetone ∆E = -18.140 kJ/mol, β-carotene -chloroform ∆E = 2.255kJ/mol, β-carotene -carbon tetrachloride ∆E = -1.187 kJ/mol, β-carotene-cyclohexane ∆E = -0.801 kJ/mol, β-carotene -hexane ∆E = -0.412 kJ/mol. Based on the analysis of thermodynamic data from computational chemistry calculations with the function/basis set UHF/3-21Gand B3LYP/3-21G, it was found that β-carotene-ethanol and β-carotene-methanol mixtures had very stable mixtures.

Item Type: Conference or Workshop Item (Paper)
Keywords: β-carotene, solvent, interactions, and computational chemistry.
Subjects: Q Science > QD Chemistry
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam > Kimia
Depositing User: Cut Lidya Mutia
Date Deposited: 29 Mar 2022 03:54
Last Modified: 18 Apr 2022 03:06
URI: https://digilib.unimed.ac.id/id/eprint/45753

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