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

ergan, erdem; Okay, Murat; Akbaş, Begüm Çağla; Akbas, Esvet

doi:10.32571/ijct.936922

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

Murat OKAY, (Van Yüzüncü Yıl Üniversitesi, Fen Fakültesi, Kimya Bölümü, Van, Türkiye)

Esvet AKBAŞ, (Van Yüzüncü Yıl Üniversitesi, Fen Fakültesi, Kimya Bölümü, Van, Türkiye)

Erdem ERGAN, (Van Yüzüncü Yıl Üniversitesi, Van Güvenlik Meslek Yüksekokulu, Mülkiyet Koruma ve Güvenlik Bölümü, Van, Türkiye)

Begüm Çağla AKBAŞ (İnönü Üniversitesi, Eczacılık Fakültesi, Malatya, Türkiye)

International Journal of Chemistry and Technology (IJCT)

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Yıl: 2021 Cilt: 5 Sayı: 1 Sayfa Aralığı: 59 - 66 Metin Dili: İngilizce DOI: 10.32571/ijct.936922 İndeks Tarihi: 29-07-2022

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

Öz:

Corrosion of metallic structures is a serious problem in mostindustries worldwide. This problem can be controlled by theaddition of chemicals capable of adsorption onto the metalsurface. The metal can be isolated from the corrosiveenvironment. These chemicals are often selected from groupscontaining free electron pairs and / or π electrons, which are richin functional groups. In this study, electronic structures HighestMolecular Orbital (HOMO), Lowest Occupied MolecularOrbital (LUMO), MEP, energy gap (ΔE), ionization potential(I), electron affinity (A), chemical structure of pyrimidinederivative compounds containing unpaired electron pairs, πelectrons, functional groups such as N, O and S hardness andsoftness (S), general electrophilic index (ω), transmittedelectron fraction index (ΔN) and recovery (backEbackdonation) properties of quantum chemical calculation methodsto investigate the properties of the selected compounds in thisdirection and adsorbed to the surface with the quantumchemical calculation methods. The aim of this study is todetermine the efficiency of synthesized compounds as anticorrosion materials and to provide new gains to the industry inthis sense.

Anahtar Kelime: Pyrimidine Corrosion Quantum chemical studies. DFT

Tetrahidro pirimidin türevlerinin elektronik özelliklerinin belirlenmesi ve korozyon önleyici olarak kullanılabilirliğinin araştırılması

Öz:

Metalik yapıların korozyonu, dünya çapındaki endüstrilerin çoğunda ciddi bir problemdir. Bu problem, metal yüzey üzerine, adsorpsiyon kabiliyetine sahip kimyasalların ilavesiyle kontrol edilebilir. İlgili kimyasallar sayesinde metal, bulunduğu korozif ortamdan izole edilebilir. Bu kimyasallar çoğunlukla işlevsel grup açısından zengin, serbest elektron çiftleri ve/veya π elektronları içeren gruplardan seçilir. Bu çalışmada yapısında eşleşmemiş elektron çiftleri, π elektronları, N, O ve S gibi fonksiyonel gruplar bulunduran pirimidin türevi bileşiklerin elektronik yapıları en yüksek dolu molekül orbitali (HOMO), en düşük boş molekül orbitali (LUMO), MEP, enerji gap (ΔE), iyonizasyon potansiyeli (I), elektron afinitesi (A), kimyasal sertlik ve yumuşaklığı (S), genel elektrofilik indeksi (ω), iletilen elektron fraksiyonindeksi (ΔN) ve geri kazanım (ΔEback-donation) özelliklerinin kuantum kimyasal hesaplama yöntemleri ile incelenmesi amaçlanmış ve bu doğrultuda seçilen bileşiklerin kuantum kimyasal hesaplama yöntemleri ile demir yüzeyine adsorbe olma yetenekleri ve korozyon önleyici etkileri çalışılmıştır. Bu çalışma ile sentezlenmiş bileşiklerin anti-korozyon malzeme olarak kullanım verimliliği tespit edilerek bu anlamda endüstriye yeni kazanımlar sağlanması hedeflenmiştir.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Okay M, Akbas E, ergan e, Akbaş B (2021). Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. , 59 - 66. 10.32571/ijct.936922
Chicago	Okay Murat,Akbas Esvet,ergan erdem,Akbaş Begüm Çağla Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. (2021): 59 - 66. 10.32571/ijct.936922
MLA	Okay Murat,Akbas Esvet,ergan erdem,Akbaş Begüm Çağla Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. , 2021, ss.59 - 66. 10.32571/ijct.936922
AMA	Okay M,Akbas E,ergan e,Akbaş B Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. . 2021; 59 - 66. 10.32571/ijct.936922
Vancouver	Okay M,Akbas E,ergan e,Akbaş B Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. . 2021; 59 - 66. 10.32571/ijct.936922
IEEE	Okay M,Akbas E,ergan e,Akbaş B "Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion." , ss.59 - 66, 2021. 10.32571/ijct.936922
ISNAD	Okay, Murat vd. "Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion". (2021), 59-66. https://doi.org/10.32571/ijct.936922

APA	Okay M, Akbas E, ergan e, Akbaş B (2021). Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology (IJCT), 5(1), 59 - 66. 10.32571/ijct.936922
Chicago	Okay Murat,Akbas Esvet,ergan erdem,Akbaş Begüm Çağla Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology (IJCT) 5, no.1 (2021): 59 - 66. 10.32571/ijct.936922
MLA	Okay Murat,Akbas Esvet,ergan erdem,Akbaş Begüm Çağla Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology (IJCT), vol.5, no.1, 2021, ss.59 - 66. 10.32571/ijct.936922
AMA	Okay M,Akbas E,ergan e,Akbaş B Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology (IJCT). 2021; 5(1): 59 - 66. 10.32571/ijct.936922
Vancouver	Okay M,Akbas E,ergan e,Akbaş B Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology (IJCT). 2021; 5(1): 59 - 66. 10.32571/ijct.936922
IEEE	Okay M,Akbas E,ergan e,Akbaş B "Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion." International Journal of Chemistry and Technology (IJCT), 5, ss.59 - 66, 2021. 10.32571/ijct.936922
ISNAD	Okay, Murat vd. "Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion". International Journal of Chemistry and Technology (IJCT) 5/1 (2021), 59-66. https://doi.org/10.32571/ijct.936922