An insight to HOMO LUMO aspects in corrosion applications

Research output: Contribution to journalReview articlepeer-review


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.

Original languageEnglish
JournalCanadian Metallurgical Quarterly
Publication statusAccepted/In press - 2022

All Science Journal Classification (ASJC) codes

  • Metals and Alloys
  • Industrial and Manufacturing Engineering


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