7-Etil-6-klor-2-metilkromon ve 7-Etil-6-klorflavonun Sentezi ve Teorik Hesaplamaları

Bu çalışmada, 7-Etil-6-klor-2-metil kromon ve 7-Etil-6-klorflavon bileşikleri sentezlenmiştir ve teorikspektroskopik özellikleri B3LYP/6-31G(d,p) temel seti ile araştırılmıştır. Sentezlenen bileşiklerin ilk olarak DFTyöntemi ve 6-31G(d,p) temel setinden faydalanılarak optimizasyonları yapılmıştır. Bileşikler için 1H NMRkimyasal kayma değerleri hesaplanmıştır ve teorik olarak hesaplanan değerlerin elde edilen deneysel verilerleuyum içinde olduğu görülmüştür. Deneysel ve teorik kimyasal kayma değerleri için korelasyon grafiği ileregrasyon analizleri yapılmıştır. Ayrıca, çalışılan bileşiklerin en yüksek dolu moleküler orbital enerjisi (HOMO)ve en düşük boş moleküler orbital enerjisi (LUMO), bağ uzunlukları, bağ açıları ve Mulliken atomik yük değerlerihesaplanmıştır. HOMO ve LUMO enerji değerlerinden yararlanılarak iyonizasyon potansiyeli, elektron ilgisi,elektronegatiflik, kimyasal sertlik, kimyasal yumuşaklık gibi parametrelerin hesaplamaları yapılmıştır.

Synthesis and Theoretical Calculations of 7-Ethyl-6-chloro-2- methylchromone and 7-Ethyl-6-chloroflavone

In this study, 7-Ethyl-6-chlor-2-methyl chromone and 7-Ethyl-6-chlorflavone compounds were synthesized and their theoretical spectroscopic properties were investigated with the basis set of B3LYP/6-31G(d,p). The synthesized compounds were first optimized by using the DFT method and 6-31G(d,p) basisset. 1H NMR chemical shift values were calculated and the theoretically calculated values were found to be consistent with the obtained experimental data. The regression analysis was performed with correlation graph for experimental and theoretical chemical shift values. In addition, the highest occupied molecular orbital energy (HOMO) and lowest unoccupied molecular orbital energy (LUMO), bond lengths, bond angles and Mulliken atomic charge values were calculated. The calculations for parameters such as ionization potential, electron affinity, electronegativity, chemical hardness, chemical softness were performed by using HOMO and LUMO energy values.

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