TY - JOUR ID - 155442 TI - Corrosion Inhibitive Potentials of Some Amino Acid Derivatives of 1,4-Naphthoquinone–DFT Calculations JO - Advanced Journal of Chemistry, Section A JA - AJCA LA - en SN - 2645-7768 AU - Esan, Timothy Oluwaseun AU - Oyeneyin, Oluwatoba Emmanuel AU - Olanipekun, Abimbola Deola AU - Ipinloju, Nureni AD - Department of Chemical Sciences, Bamidele Olumilua University of Education Science and Technology, Ikere–Ekiti, Ekti-State, Nigeria AD - Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria Y1 - 2022 PY - 2022 VL - 5 IS - 4 SP - 263 EP - 270 KW - Rusting KW - Organic corrosion inhibitors KW - Amino acid derivatives of 1,4-naphthoquinone KW - Density functional theory KW - Fukui indices DO - 10.22034/ajca.2022.353882.1321 N2 - The ability of metallic compounds to be corroded when they react with the environment has been of interest as they are used in various industries and domestic applications. The corrosion inhibitive potentials of some amino acid derivatives of 1,4-naphthoquinone were studied using density functional theory by calculating their electronic properties and reactivity descriptors. The energy band gaps followed the order: E ˃ C ˃ A > F ˃ B ˃ D, suggesting that molecules B and D would react better compared with that of the other molecules. Therefore, their ability to shield metals' surface from rusting is better than others. The charge distribution showed that the compounds have sites that can donate and receive electrons via back donation, a condition that cut out for corrosion inhibition mechanisms very well. Also, the values of the fraction of electrons transferred suggest that the molecules have potential      as good inhibitors. UR - http://www.ajchem-a.com/article_155442.html L1 - http://www.ajchem-a.com/article_155442_ae0474a057de419d8b7df30b1479bb4c.pdf ER -