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Theoretical Study on the Structural Effect of Benzoxazin Derivative as Corrosion Inhibitor for Carbon Steel in Acid Media

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1TitleTitle of DocumentTheoretical Study on the Structural Effect of Benzoxazin Derivative as Corrosion Inhibitor for Carbon Steel in Acid Media
2CreatorAuthor's name, affiliation, country MAGDALENE EDET IKPI and FIDELIS EBUNTA ABENG
Corrosion and Electrochemistry Research Laboratory, Department of Pure and Applied Chemistry, University of Calabar, P.M.B. 1115, Calabar-Nigeria
3SubjectDicipline(s) Chemical Science
3SubjectKeywords DFT, Corrosion inhibition, Adsorption mechanism, Benzoxazin
4DescriptionAbstract Drug-based compounds are eco-friendly, nontoxic, inexpensive and easily accessible source of material which can consecutively be used as corrosion inhibitor for carbon steel in acid media. The effect of benzoxaxin derivative, a drug-based compound was investigated by theoretical advance study. The energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), the energy gap (ΔE), dipole moment (μ) mullikencharge of heteroatoms, ionization potential (IP), electron affinity (EA), electronegativity (χ), global hardness (η) and global softness (σ) were calculated and interpreted. Quantum chemical calculations revealed the adsorption of the molecules on the metal surface.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2017.1426
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  6 , Number  (4), (2017)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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