Antimon (III) komplekslerinin elektronik ve titreşimsel özelliklerinin incelenmesi ve sqm analizi
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Dosyalar
Tarih
2021
Yazarlar
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Yayıncı
Hatay Mustafa Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu çalışmada: N-donör atomlu ligantlar ile antimon(III) klorür kompleks bileşiklerinin elektronik ve titreşim özellikleri incelenmiştir. İlk kısımda; teorik olarak modellenen bileşiklerin elektronik yapısı araştırılmıştır. Kısmi durum yoğunluğu (PDOS), moleküler elektrostatik potansiyel yüzey haritası (MEP) ve lineer olmayan optik özellikleri (NLO) gibi elektronik özellikleri detaylı olarak analiz edilmiştir. İkinci kısımda ise; kompleks bileşiklerin titreşim frekansları hesaplandı ve titreşim modları belirlendi. Normal modların işaretlenmeleri Ölçeklenmiş Kuantum Mekanik (SQM) metodu ile yapıldı ve infrared spektroskopisi deneysel verileri ile karşılaştırıldı. Bu tez çalışmasında moleküllerin modellemesi B3LYP/LanL2DZ metot ve temel seti kullanılmıştır. Komplekslerin hesaplanan elektronik özellikleri ve titreşim analizi bu tez çalışması kapsamında detaylı olarak verilmektedir.
In this study: The electronic and vibrational properties of ligands with N-donor atoms and antimony(III) chloride complex compounds were investigated. In the first part; The electronic structure of the theoretically modelled compounds was investigated. Electronic properties such as Partial Density of State (PDOS), molecular electrostatic potential surface map (MEP) and nonlinear optical properties (NLO) were analysed in detail. In the second part; vibrational frequencies of complex compounds were calculated and vibrational modes were determined. The marking of the normal modes was done by the Scaled Quantum Mechanics (SQM) method and compared with the infrared spectroscopy experimental data. In this thesis, molecular modelling B3LYP/LanL2DZ method and basis set was used. The calculated electronic properties and vibration analysis of the complexes are given in detail within the scope of this thesis.
In this study: The electronic and vibrational properties of ligands with N-donor atoms and antimony(III) chloride complex compounds were investigated. In the first part; The electronic structure of the theoretically modelled compounds was investigated. Electronic properties such as Partial Density of State (PDOS), molecular electrostatic potential surface map (MEP) and nonlinear optical properties (NLO) were analysed in detail. In the second part; vibrational frequencies of complex compounds were calculated and vibrational modes were determined. The marking of the normal modes was done by the Scaled Quantum Mechanics (SQM) method and compared with the infrared spectroscopy experimental data. In this thesis, molecular modelling B3LYP/LanL2DZ method and basis set was used. The calculated electronic properties and vibration analysis of the complexes are given in detail within the scope of this thesis.
Açıklama
Anahtar Kelimeler
Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
