TY - JOUR
T1 - An insight to HOMO LUMO aspects in corrosion applications
AU - Sujatha, H. S.
AU - Lavanya, M.
N1 - Publisher Copyright:
© 2022 Canadian Institute of Mining, Metallurgy and Petroleum.
PY - 2022
Y1 - 2022
N2 - Quantum chemical simulations have been utilised to foresee the corrosion inhibitive possibilities of new compounds and investigate their metal's surface activity methods. The energy and distribution of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, absolute electronegativity values, and the fraction of electrons transferred from inhibitors to metal can all be correlated with inhibition efficiencies. The idea behind utilising algorithmic chemistry to evaluate the efficacy of a corrosion inhibitor is to hunt for compounds with desirable characteristics and convert them into a statistically computed and computerised form. Graph theory and SAGE software present the energy of HOMO and LUMO, the Wiener index, and graph energy in this article. It is described as a theoretical analysis of the molecular structures for a few phytochemicals. This paper is significant for the theoretical exploration of inhibition mechanisms. As a mathematical formalisation, graph theory seeks to represent interactions and associations between entities. These tools' expertise may be employed experimentally to develop it further. The graph theory findings demonstrate the efficacy of the hypothesised molecule as a corrosion inhibitor. Numerous statistical metrics of functional and structural connectivity relationships have been explored using graph theoretical methods.
AB - Quantum chemical simulations have been utilised to foresee the corrosion inhibitive possibilities of new compounds and investigate their metal's surface activity methods. The energy and distribution of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, absolute electronegativity values, and the fraction of electrons transferred from inhibitors to metal can all be correlated with inhibition efficiencies. The idea behind utilising algorithmic chemistry to evaluate the efficacy of a corrosion inhibitor is to hunt for compounds with desirable characteristics and convert them into a statistically computed and computerised form. Graph theory and SAGE software present the energy of HOMO and LUMO, the Wiener index, and graph energy in this article. It is described as a theoretical analysis of the molecular structures for a few phytochemicals. This paper is significant for the theoretical exploration of inhibition mechanisms. As a mathematical formalisation, graph theory seeks to represent interactions and associations between entities. These tools' expertise may be employed experimentally to develop it further. The graph theory findings demonstrate the efficacy of the hypothesised molecule as a corrosion inhibitor. Numerous statistical metrics of functional and structural connectivity relationships have been explored using graph theoretical methods.
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U2 - 10.1080/00084433.2022.2140398
DO - 10.1080/00084433.2022.2140398
M3 - Review article
AN - SCOPUS:85141512552
SN - 0008-4433
JO - Canadian Metallurgical Quarterly
JF - Canadian Metallurgical Quarterly
ER -