Antioxidant Potential of Butylated Hydroxytoluene (BHT) – A Theoretical Study

Thbayh, Dalal K. and Rágyanszki Anita, Anita and Fiser Béla, Béla (2021) Antioxidant Potential of Butylated Hydroxytoluene (BHT) – A Theoretical Study. Materials Science and Engineering, 46 (1). pp. 63-69. ISSN 2063-6792

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Abstract

Antioxidants are compounds used to prevent the thermal and photo-oxidative effects of the environment. These molecules are highly important to preserve and prolong various products. A wide variety of synthetic and natural antioxidants applied in the food and poly-mer industry. A good number of such molecules have phenolic character, such as in the case of butylated hydroxytoluene (BHT) which has various applications. The anti-oxidant poten-tial of BHT has been studied by using the B3LYP density functional theory (DFT) method in combination with the 6-31G(d) basis set in gas phase. Bond dissociation enthalpies (BDEs) have been calculated for each potential hydrogen donor sites (X-H, where X = C or O) of the molecule. The antioxidant potential of the different sites has been compared by using the corresponding BDE values. The calculations indicate that the O-H group has the highest an-tioxidant potential (lowest BDE value, 290.3 kJ/mol) within BHT. This finding is in good agreement with previous studies. Further calculations are planned to study other antioxidant mechanisms and compounds as well. Based on the current and additional future results, new antioxidant molecules are planned to be proposed and de-signed.

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