PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Gökhan Gece; Semra Bilgiç

EN

PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Abstract

Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed. It was found that these electronic values can explain some features of the inhibition phenomena.

Keywords

Pyrrole,Polypyrrole,Corrosion,Inhibition,Density Functional Theory

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Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Gökhan Gece ^* This is me
0000-0001-9310-5407
Türkiye

Semra Bilgiç
0000-0001-9730-0146
Andorra

Publication Date

December 31, 2019

Submission Date

October 30, 2019

Acceptance Date

December 3, 2019

Published in Issue

Year 2019 Volume: 61 Number: 1

IZ

https://izlik.org/JA39WH89HT

APA

Gece, G., & Bilgiç, S. (2019). PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering, 61(1), 55-68. https://izlik.org/JA39WH89HT

AMA

1.Gece G, Bilgiç S. PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Commun. Fac. Sci. Univ. Ank. Ser. B. 2019;61(1):55-68. https://izlik.org/JA39WH89HT

Chicago

Gece, Gökhan, and Semra Bilgiç. 2019. “PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS”. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering 61 (1): 55-68. https://izlik.org/JA39WH89HT.

EndNote

Gece G, Bilgiç S (December 1, 2019) PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering 61 1 55–68.

IEEE

[1]G. Gece and S. Bilgiç, “PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS”, Commun. Fac. Sci. Univ. Ank. Ser. B, vol. 61, no. 1, pp. 55–68, Dec. 2019, [Online]. Available: https://izlik.org/JA39WH89HT

ISNAD

Gece, Gökhan - Bilgiç, Semra. “PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS”. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering 61/1 (December 1, 2019): 55-68. https://izlik.org/JA39WH89HT.

JAMA

1.Gece G, Bilgiç S. PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Commun. Fac. Sci. Univ. Ank. Ser. B. 2019;61:55–68.

MLA

Gece, Gökhan, and Semra Bilgiç. “PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS”. Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering, vol. 61, no. 1, Dec. 2019, pp. 55-68, https://izlik.org/JA39WH89HT.

Vancouver

1.Gökhan Gece, Semra Bilgiç. PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS. Commun. Fac. Sci. Univ. Ank. Ser. B [Internet]. 2019 Dec. 1;61(1):55-68. Available from: https://izlik.org/JA39WH89HT

Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering

This work is licensed under a Creative Commons Attribution 4.0 International License.

PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Abstract

Keywords

Abstract

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

IZ

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