Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Burak Tüzün

doi:10.17776/csj.412611

EN TR

Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Abstract

Benzimidazole derivates are investigated the activity of corrosion inhibitor molecules.In quantum chemical calculation, different parameters such as E_HOMO, E_LUMO, ∆E (HOMO-LUMO energy gap), electronegativity, chemical hardness, global softness, nucleophilicity are calculated by Gaussian 09 software. Studied molecules were performed using the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr (B3LYP) method with sdd, cep-4g, 3-21G, 6-31G, 6-31++G, lanl2dz basis set in gas and aqueous phase. We can see the corrosion inhibitor ranking as: 4NPBI > 4APBI > 2NPBI > 2APBI > 4BPBI > 4MPBI > 4CPBI > PBI in B3lyp method with sdd and lanl2dz.

Keywords

Benzimidazole,DFT,corrosion,activity

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Burak Tüzün ^*
0000-0002-0420-2043
Türkiye

Publication Date

June 30, 2019

Submission Date

April 4, 2018

Acceptance Date

December 17, 2018

Published in Issue

Year 2019 Volume: 40 Number: 2

DOI

https://doi.org/10.17776/csj.412611

IZ

https://izlik.org/JA38CA43XM

Cite

RIS / Bibtex

APA

Tüzün, B. (2019). Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT. Cumhuriyet Science Journal, 40(2), 396-405. https://doi.org/10.17776/csj.412611

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Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Abstract

Keywords

DFT ile benzimidazol türevlerinin korozyon inhibitörü olarak incelenmesi

Öz

Anahtar Kelimeler

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

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