Indexing Metadata
Theoretical Study on the Structural Effect of Benzoxazin Derivative as Corrosion Inhibitor for Carbon Steel in Acid Media |
DUBLIN | CORE | METADATA ITEM | METADATA FOR THIS DOCUMENT |
1 | Title | Title of Document | Theoretical Study on the Structural Effect of Benzoxazin Derivative as Corrosion Inhibitor for Carbon Steel in Acid Media |
2 | Creator | Author'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 |
3 | Subject | Dicipline(s) | Chemical Science |
3 | Subject | Keywords | DFT, Corrosion inhibition, Adsorption mechanism, Benzoxazin |
4 | Description | Abstract | 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. |
5 | Publishers | Organizing agency, location | WWW Publications, India |
6 | Contributor | Sponsor(s) | - |
7 | Date | Date (YYYY-MM-DD) | - |
8 | Type | Status & genre | Peer-reviewed Article |
8 | Type | Type | |
9 | Formate | File Formate | PDF |
10 | Identifier | Uniform Resource Identifier | Click Here |
10 | Identifier | Digital Object Identifier | |
11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 6 , Number (4), (2017) |
12 | Lanuguage | English=en | en |
13 | Relation | Supp.files | |
14 | Coverage | | - |
15 | Copyright | Copyright and permissions | |
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
|