Bazı Yeni 4-Klor Kalkon Bazlı Oksim Eterlerin İlk Sentezi: Bir Deneysel ve Hesapsal Çalışma

Bu çalışmada; bir seri yeni oksim eterler, 3-(4-klorfenil)-1-fenil-2-propen-1-on O-benzil oksimler, sentezlenmiş ve çeşitli spektroskopik yöntemlerle karakterize edilmiştir. Bildiğimiz kadarıyla bu, 3-(4-klorfenil)-1-fenilprop-2-en-1-on O-benzil oksimlerin ilk sentezidir. Bu çalışma iki kısımdan oluşmaktadır. Birinci kısımda seçilen bileşiklerin sentezleri ve karakterizasyonları gerçekleştirilmiştir. Çalışmamızın ikinci kısmında ise sentezlenen moleküller üzerinde bazı DFT (Yoğunluk Fonksiyonel Teorisi) hesaplamaları gerçekleştirilmiş ve elde edilen sonuçlar deneysel sonuçlarla karşılaştırılmıştır. Çalışmada; tek nokta enerji hesaplamaları, geometri optimizasyonları, frekans analizleri, NMR spektral analizleri, moleküler elektrostatik potansiyel haritası hesaplamaları, sınır moleküler orbital hesaplamaları, bazı global reaktivite tanımlayıcıların belirlenmesi ve Mulliken atomik yük hesaplamaları gerçekleştirilmiştir. Tüm DFT hesaplamaları B3LYP/6-31G(d), B3LYP/6-311G(d,p) ve B3LYP/6-311+G(2d,p) teori düzeylerinde gerçekleştirilmiştir

The First Synthesis of Some Novel 4-Chloro Chalcone Based Oxime Ethers: An Experimental and Computational Study

In this study; a series of novel oxime ethers, 3-(4-chlorophenyl)-1-phenyl-2-propen-1-one O-benzyl oximes, have been synthesized and characterized by several spectroscopic methods. To the best of our knowledge, this is the first synthesis of 3-(4-chlorophenyl)-1-phenyl-2-propen-1-one O-benzyl oximes. The study consists of two parts. In the first part, the synthesis and the characterization of the selected compounds have been carried out. In the second part of our study some DFT (Density Functional Theory) calculations have been performed on the synthesized molecules and the obtained results have been compared with the experimental results. In the study; single point energy calculations, geometry optimizations, frequency analysis, NMR spectral analysis, molecular electrostatic potential map calculations, frontier molecular orbital calculations, determination of some global reactivity descriptors and Mulliken atomic charge calculations have been performed. All DFT calculations were carried out at the B3LYP/6-31G(d), B3LYP/6-311G(d,p) and B3LYP/6-311+G(2d,p) level of theories

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