Theoretical approach of DFT B3LYP/6-31G (d p) on evaluating the performance of tert-Butylhydroquinone and free fatty acids in inhibiting the oxidation of palm olein

Radiah Ali, . and Ku Halim Ku Bulat, . and Alyza A. Azmi, . and Sabiqah Tuan Anuar, . Theoretical approach of DFT B3LYP/6-31G (d p) on evaluating the performance of tert-Butylhydroquinone and free fatty acids in inhibiting the oxidation of palm olein. pp. 122-129. ISSN 1511-2780

The effects of adding palmitic acid (PA) and linoleic acid (LA) on the performance of tert-Butylhydroquinone (TBHQ) in inhibiting the autoxidation of palm olein was studied. These fatty acids were employed to test their effectiveness on antioxidant performance experimentally and theoretically. In experimental studies palm olein added with fatty acids at four different concentrations in the presence or in the absence of TBHQ were heated in the oven at 60C for 15 days and collected after 0 1 3 6 10 and 15 days for peroxide values analysis. In the theoretical study a quantum mechanical at the theoretical level of DFT B3LYP/ 6-31G (d p) was used in optimising the molecular structures of single species and complexes and then tested for physical parameters (dipole moment stabilisation energy and bond indexes). It was found in the presence of TBHQ synergistic behaviour was found between fatty acid and antioxidants. The addition of PA which is the same as the main component of palm olein significantly decreased oxidation and peroxide formation thus gave less effect to the degradation of triacylglycerides. Based on the theoretical calculations the interaction energy is shown as the major contributor to the performance of the antioxidant.

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Abstract

The effects of adding palmitic acid (PA) and linoleic acid (LA) on the performance of tert-Butylhydroquinone (TBHQ) in inhibiting the autoxidation of palm olein was studied. These fatty acids were employed to test their effectiveness on antioxidant performance experimentally and theoretically. In experimental studies palm olein added with fatty acids at four different concentrations in the presence or in the absence of TBHQ were heated in the oven at 60C for 15 days and collected after 0 1 3 6 10 and 15 days for peroxide values analysis. In the theoretical study a quantum mechanical at the theoretical level of DFT B3LYP/ 6-31G (d p) was used in optimising the molecular structures of single species and complexes and then tested for physical parameters (dipole moment stabilisation energy and bond indexes). It was found in the presence of TBHQ synergistic behaviour was found between fatty acid and antioxidants. The addition of PA which is the same as the main component of palm olein significantly decreased oxidation and peroxide formation thus gave less effect to the degradation of triacylglycerides. Based on the theoretical calculations the interaction energy is shown as the major contributor to the performance of the antioxidant.

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Item Type:	Article
AGROVOC Term:	Olein
AGROVOC Term:	Oxidation
AGROVOC Term:	Butylhydroquinone
AGROVOC Term:	Free fatty acids
AGROVOC Term:	Inhibition
AGROVOC Term:	Palmitic acid
AGROVOC Term:	Linoleic acid
AGROVOC Term:	Synergistic effect
AGROVOC Term:	Fatty acids
AGROVOC Term:	Antioxidants
Depositing User:	Mr. AFANDI ABDUL MALEK
Last Modified:	24 Apr 2025 00:54
URI:	http://webagris.upm.edu.my/id/eprint/8014

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