Purwoko, Agus Abhi (2020) Density Functional and Perturbation Calculation on The Corrosion Inhibition Performance of Benzylnicotine and Its Derivatives. AIP Conference Proceedings, 2243. 020006. ISSN 0094243X, 15517616
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Abstract
The search for corrosion inhibitors based on natural products that are environmentally friendly with high inhibition efficiency is still the focus of current research. The corrosion inhibition efficiency of nicotine and its derivatives has been studied using DFT and ab initio MP2 method. This research focuses on the use of electronic parameters and the natural bond analysis approach to explain the corrosion inhibition performance of nicotine and its derivatives. The electronic properties of molecules, including the frontier molecular orbitals (HOMO and LUMO energy), ionization potential, electron affinity, electronegativity, number of electron transfer from inhibitors to metal and interaction energy have a strong relationship with inhibition performance. Interaction mechanism is obtained from natural bond between inhibitors with iron metal in more detail. The presence of electron donor groups within the framework of inhibitors show significant contribution toward the corrosion inhibition performance
| Item Type: | Article |
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| Keywords (Kata Kunci): | DFT, corrosion inhibition, natural product, benzylnicotine |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Fakultas Keguruan dan Ilmu Pendidikan |
| Depositing User: | Prof. Agus Abhi Purwoko |
| Date Deposited: | 24 Mar 2021 02:58 |
| Last Modified: | 24 Mar 2021 02:58 |
| URI: | http://eprints.unram.ac.id/id/eprint/21513 |
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