Cu ve Fe Metalleri için tiyadiazol türevi bileşiklerin kuantum kimyasal hesaplamaları ve korozyon inhibisyon aktiviteleri

Tuncay Karakurt

doi:10.17714/gumusfenbil.866401

TR EN

Cu ve Fe Metalleri için tiyadiazol türevi bileşiklerin kuantum kimyasal hesaplamaları ve korozyon inhibisyon aktiviteleri

Öz

Bu çalışmada, Tiyadiazol türevi bileşiklerin (L1, L2, L3 ve L4) Cu ve Fe metal atomları üzerindeki korozyon inhibisyonu etkisini araştırmak için teoriksel hesaplama çalışmaları gerçekleştirilmiştir. Tüm bileşiklerin moleküler modellemeleri, Gaussian 09 programı ile Yoğunluk Fonksiyonel Teorisi DFT/B3LYP ve 6-311G (d) baz seti kullanılmıştır. İnhibitör adayı olan bileşiklerin inhibisyon etkinliği, Fe ve Cu metalleri için; L3>L1>L4>L2 sırası gözlendi. Tiyadiazol türevi bileşiklerin inhibe edici etkisinin, bu bileşiklerde bulunan fonksiyonel grupların elektronik doğasına bağlı olduğu görülmüştür. Tüm bileşiklerin kuantum kimyasal parametreleri olan; HOMO ve LUMO yörünge enerjileri, bazı kuantum kimyasal parametreleri; elektron afinitesi (EA), iyonizasyon potansiyeli (IP), elektronegatiflik (χ), mutlak sertlik (η), mutlak yumuşaklık (S) ve kimyasal potansiyel (µ) değerleri hesaplandı. Bu parametreler kullanılarak, tüm bileşiklerin inhibitörden metale olan yük transferini ifade eden elektron transferlerinin kesri (N) hesaplanmıştır. Son olarak bileşiklerin hesaplanan korozyonu önleme etkileri birbirleriyle karşılaştırıldı.

Anahtar Kelimeler

Elektron transfer kesri , Gaussian 09 , HOMO-LUMO , Korozyon inhibisyon etkisi , Yoğunluk fonksiyonel teorisi

Quantum chemical calculations and corrosion ınhibition activities of thiadiazole derivative compounds for Cu and Fe metals

Abstract

In this study, theoretical computational studies were carried out to investigate the corrosion inhibition effect of Thiadiazole derivative compounds on Cu and Fe metal atoms. Molecular modeling of all compounds was used with Gaussian 09 program, DFT/B3LYP theorem and 6-311G (d) base set. Inhibition activities of the compounds which are inhibitor candidate for Fe and Cu metals were observed in the order L3> L1> L4> L2. It has been found that the inhibitory effect of the Thiadiazole derivative compounds depends on the electronic nature of the functional groups present in these compounds. Quantum chemical parameters of all compounds; HOMO and LUMO orbital energies, some quantum chemical parameters; electron affinity (EA), ionization potential (IP), electronegativity (χ), global hardness (η), global softness (S) and chemical potential (µ) values were calculated. Using these parameters, the electron transfers fraction (N) of all compounds expressing the charge transfer from the inhibitor to the metal was calculated. Finally, the calculated anti-corrosion effects of the compounds were compared with each other.

Keywords

Electron transfer fraction , Gaussian 09 , HOMO-LUMO , Corrosion inhibition effect , Density functional theory

Kaynakça

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Ayrıntılar

Birincil Dil

Türkçe

Konular

Mühendislik

Bölüm

Araştırma Makalesi

Yazarlar

Tuncay Karakurt ^*
0000-0001-6944-9883
Türkiye

Yayımlanma Tarihi

15 Nisan 2021

Gönderilme Tarihi

22 Ocak 2021

Kabul Tarihi

31 Mart 2021

Yayımlandığı Sayı

Yıl 1970 Cilt: 11 Sayı: 2

DOI

https://doi.org/10.17714/gumusfenbil.866401

IZ

https://izlik.org/JA84WL37BW

APA

Karakurt, T. (2021). Cu ve Fe Metalleri için tiyadiazol türevi bileşiklerin kuantum kimyasal hesaplamaları ve korozyon inhibisyon aktiviteleri. Gümüşhane Üniversitesi Fen Bilimleri Dergisi, 11(2), 629-636. https://doi.org/10.17714/gumusfenbil.866401

e-ISSN: 2146-538X Yayın Modeli: Sürekli Yayın Atıf Dizinleri: TR Dizin , SCOPUS

Cu ve Fe Metalleri için tiyadiazol türevi bileşiklerin kuantum kimyasal hesaplamaları ve korozyon inhibisyon aktiviteleri

Öz

Anahtar Kelimeler

Quantum chemical calculations and corrosion ınhibition activities of thiadiazole derivative compounds for Cu and Fe metals

Abstract

Keywords

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

IZ

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