Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion

Authors : Esvet AKBAŞ, Murat OKAY, Erdem ERGAN, Begüm Çağla AKBAŞ
Pages : 59-66
Doi:10.32571/ijct.936922
View : 35 | Download : 10
Publication Date : 2021-06-30
Article Type : Research Paper
Abstract :Corrosion of metallic structures is a serious problem in most industries worldwide. This problem can be controlled by the addition of chemicals capable of adsorption onto the metal surface. The metal can be isolated from the corrosive environment. These chemicals are often selected from groups containing free electron pairs and / or π electrons, which are rich in functional groups. In this study, electronic structures Highest Molecular Orbital insert ignore into journalissuearticles values(HOMO);, Lowest Occupied Molecular Orbital insert ignore into journalissuearticles values(LUMO);, MEP, energy gap insert ignore into journalissuearticles values(ΔE);, ionization potential insert ignore into journalissuearticles values(I);, electron affinity insert ignore into journalissuearticles values(A);, chemical structure of pyrimidine derivative compounds containing unpaired electron pairs, π electrons, functional groups such as N, O and S hardness and softness insert ignore into journalissuearticles values(S);, general electrophilic index insert ignore into journalissuearticles values(ω);, transmitted electron fraction index insert ignore into journalissuearticles values(ΔN); and recovery insert ignore into journalissuearticles values(backEback-donation); properties of quantum chemical calculation methods to investigate the properties of the selected compounds in this direction and adsorbed to the surface with the quantum chemical calculation methods. The aim of this study is to determine the efficiency of synthesized compounds as anti-corrosion materials and to provide new gains to the industry in this sense.
Keywords : DFT, Corrosion, Quantum chemical studies, Pyrimidine

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