Nikel ve bakır iyonlarının hidrojen bağlı moleküler sıvılardaki koordinasyonun yoğunluk fonksiyonel teorisi ie incelenmesi
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Date
2019
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Trakya Üniversitesi, Fen Bilimleri Enstitüsü
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info:eu-repo/semantics/openAccess
Abstract
Geçiş elementleri olan nikel ve bakırın hidrojen bağlı sıvılar, su, etilen glikol ve gliseroldeki koordinasyonları yoğunluk fonksiyonel teorisi hesaplamalarıyla elde edildi. Sonuçlar aynı metal kompleksleri için elde edilen nötron difraksiyonu sonuçlarıyla karşılaştırıldı. Nikel-su ve bakır su kompleksleri için deneyle uyumlu sonuçlar elde edildi. Ayrıca bakır-su kompleksi için ilk kabuğu kapsayacak daha uzun menzilli çift dağılım değerleri elde edildi. Nikel- ve Bakır etilen glikol ile ilgili olarak, yüksek k değerlerinde istatistiksel hatalar nedeniyle ikinci koordinasyon kabuğunun aydınlatılamadığı nötron kırınım deneylerinin teorik olarak sağlanabileceği gösterildi. Nikel-gliserol kompleksi için kısa menzilde deneyle uyumlu sonuçlar elde edildi. Bunlara ek olarak uzun menzilde kaldığı için nötron difraksiyonuyla ulaşılamayan bir bilgi olarak etilen glikolün ilk ve ikinci koordinasyon kabuğundaki geometrik düzenlemesi elde edildi.
The coordination environment of the transition elements of nickel and copper in hydrogen bonded liquids such as water, ethylene glycol and glycerol are calculated by density functional theory methods. The results were compared with the neutron diffraction findings for the same metal complexes. The theoretical results for nickel-water and copper water complexes are in good agreement with that of experimental results in the neutron diffraction. A longer ranged pair distribution distances from copper ion can be determined covering the first coordination shell by the calculations in comparison with those of the experiment. With respect to nickel- and copper- ethylene glycol, it is established that the second coordination shells, which cannot be illuminated due to statistical errors at high-k values in neutron diffraction, are approachable by density functional theory simulations. For the nickel-glycerol complex, the short-range experimental results were obtained by the calculations. In addition, the geometric arrangements of the ethylene glycol in the first and second coordination shells were obtained as information which could not be reached by neutron diffraction as it remained in the long range.
The coordination environment of the transition elements of nickel and copper in hydrogen bonded liquids such as water, ethylene glycol and glycerol are calculated by density functional theory methods. The results were compared with the neutron diffraction findings for the same metal complexes. The theoretical results for nickel-water and copper water complexes are in good agreement with that of experimental results in the neutron diffraction. A longer ranged pair distribution distances from copper ion can be determined covering the first coordination shell by the calculations in comparison with those of the experiment. With respect to nickel- and copper- ethylene glycol, it is established that the second coordination shells, which cannot be illuminated due to statistical errors at high-k values in neutron diffraction, are approachable by density functional theory simulations. For the nickel-glycerol complex, the short-range experimental results were obtained by the calculations. In addition, the geometric arrangements of the ethylene glycol in the first and second coordination shells were obtained as information which could not be reached by neutron diffraction as it remained in the long range.
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Keywords
Yoğunluk Fonksiyonel Teorisi, Geçiş Metali Kompleksleri, Çözeltilerde İyonik Koordinasyon, Moleküler Benzetim, Density Functional Theory, Transition Metal Complexes, İonic Coordination İn Solutions, Molecular Simulation
