A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER

Gökhan Gece; Semra Bilgiç

Makale detayları

A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER

Yazarlar:

Gökhan Gece | Semra Bilgiç

Yayıncı:

Ankara University

Ana Başlıklar:

Computational Chemistry

Dergi:

Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering Vol.67 Issue 1, pp.1-9

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001338653

pISSN:

1303-6017

Anahtar kelimeler:

Özet:

 The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory DFT method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.

 The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory DFT method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.

 The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory DFT method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.

 The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory DFT method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.

Makale detayları

A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER

Yazarlar:

Gökhan Gece | Semra Bilgiç

Yayıncı:

Ankara University

Ana Başlıklar:

Computational Chemistry

Dergi:

Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering Vol.67 Issue 1, pp.1-9

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001338653

pISSN:

1303-6017

Corrosion

inhibition

density functional theory

N-acetylcysteine

D-penicillamine

Sayı

Makale detayları

A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER

Yazarlar: Gökhan Gece | Semra Bilgiç

Yayıncı: Ankara University

Ana Başlıklar: Computational Chemistry

Dergi: Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering Vol.67 Issue 1, pp.1-9

Belge Tipi: Makale

Yayın Tarihi: 6/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001338653

pISSN: 1303-6017

Corrosion

inhibition

density functional theory

N-acetylcysteine

D-penicillamine

Sayı

Yazarlar:

Gökhan Gece | Semra Bilgiç

Yayıncı:

Ankara University

Ana Başlıklar:

Computational Chemistry

Dergi:

Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering Vol.67 Issue 1, pp.1-9

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001338653

pISSN:

1303-6017