Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Esvet AKBAS; Erdem ERGAN; Hakan DONMEZ

Article Details

Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Authors:

Esvet AKBAS | Erdem ERGAN | Hakan DONMEZ

Journal:

The Eurasia Proceedings of Science Technology Engineering and Mathematics 2019 Vol.6, pp.142-147

Document Type:

Article

Publication Date:

7/2019

Document Language:

English

Document ID (Org No.):

2000660775

Abstract:

 


The
inhibition properties of compounds have been correlated with frontier orbital
energy of highest occupied molecular
orbital energy (EHOMO),
lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔELUMO–HOMO).  There is a good correlation between the speed
of corrosion and EHOMO that is often associated with the electron
donating ability of the molecule. The literature shows that the adsorption of
the molecule on the metal surface can occur on the basis of donor–acceptor
interactions between the lone pairs on hetero atoms or π electrons of the
molecule and the empty d orbital of
the metal atom. In the present work, pyrimidine derivatives have been
investigated as corrosion inhibitors for iron using density functional theory. 

.

Article Details

Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives

Authors: Esvet AKBAS | Erdem ERGAN | Hakan DONMEZ

Journal: The Eurasia Proceedings of Science Technology Engineering and Mathematics 2019 Vol.6, pp.142-147

Document Type: Article

Publication Date: 7/2019

Document Language: English

Document ID (Org No.): 2000660775

Issues

Authors:

Esvet AKBAS | Erdem ERGAN | Hakan DONMEZ

Journal:

The Eurasia Proceedings of Science Technology Engineering and Mathematics 2019 Vol.6, pp.142-147

Document Type:

Article

Publication Date:

7/2019

Document Language:

English

Document ID (Org No.):

2000660775