Tiyofen benzhidrazon içeren rutenyum aren komplekslerinin elektronik ve geometrik özelliklerinin kuantum kimyasal incelemesi
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Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Siirt Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu çalışmada tiyofen benzhidrozon içeren rutenyum aren komplekslerinin elektronik ve geometrik özelliklerinin kuantum kimyasal incelemesi yapılmıştır. Bu bileşiklerin antioksidan ve antibakteriyel aktivite gösterme potansiyeli bulunmaktadır. Aynı zamanda organometalik rutenyum aren kompleksleri son zamanlarda anti- kanser özelliklerinden dolayı araştırmacılar tarafından çalışılmaktadır. Biyolojik ve farmakolojik öneminden dolayı çalışmada bu bileşikler ele alınmıştır. Kuantum kimyasal hesaplamalar Gaussian 09 paket programı kullanılarak B3LYP metodu ve 6-31G temel seti kullanılarak gerçekleştirilmiş ve reaktivite parametreleri de aynı yöntemle belirlenmiştir. Literatürde belirtilen komplekslerin optimizasyonu yapılarak kararlı halleri belirlenmiştir
In this study, quantum chemical investigation of electronic and geometrical properties of ruthenium arene complexes containing thiophene benzhydrozone was carried out. These compounds have the potential to show antioxidant and antibacterial activity. At the same time, organometallic ruthenium arene complexes have recently been studied by researchers for their anti-cancer properties. Because of their biological and pharmacological importance, these compounds were discussed in the study. Theoretical calculations were performed using the Gaussian 09 package program using the B3LYP method and the 6-31G basis set and reactivity parameters were also determined with the same method. By optimizing the complexes given in the literature, their stable states were determined.
In this study, quantum chemical investigation of electronic and geometrical properties of ruthenium arene complexes containing thiophene benzhydrozone was carried out. These compounds have the potential to show antioxidant and antibacterial activity. At the same time, organometallic ruthenium arene complexes have recently been studied by researchers for their anti-cancer properties. Because of their biological and pharmacological importance, these compounds were discussed in the study. Theoretical calculations were performed using the Gaussian 09 package program using the B3LYP method and the 6-31G basis set and reactivity parameters were also determined with the same method. By optimizing the complexes given in the literature, their stable states were determined.
Açıklama
Fen Bilimleri Enstitüsü, Kimya Ana Bilim Dalı
Anahtar Kelimeler
Kimya, Chemistry
