5-((4-brom-2-klorfenoksi)metil)oksazolidin-2-on ve 5-((2-brom-4- klorfenoksi)metil)oksazolidin-2-on bileşiklerinin Sentezi ve Teorik Hesaplamaları

Bu çalışmada 5-((4-brom-2-klorfenoksi)metil)oksazolidin-2-on ve 5-((2-brom-4-klorfenoksi)metil)oksazolidin-2-on bileşikleri sentezlenip teorik spektroskopik özellikleri B3LYP/6-31G (d,p) ve HF/6-31G (d) temel setlerikullanılarak incelenmiştir. Bu amaçla çalışılan bileşiklerin öncelikle DFT, HF yöntemleri ve 6-31G (d,p)/6-31G(d) temel setleri kullanılarak optimizasyonu yapılmıştır. Gaussian G09W paket programı kullanılarak 1H-NMR,13C-NMR kimyasal kayma değerleri hesaplanmıştır. Deneysel ve teorik kimyasal kayma değerleri için regrasyonanalizleri yapılmıştır. Ayrıca moleküllerin bağ uzunlukları, mulliken yükleri, en yüksek dolu moleküler orbitalenerjisi (HOMO) ve en düşük boş moleküler orbital enerjisi (LUMO) değerleri hesaplanmıştır. HOMO ve LUMOenerji değerlerinden yararlanılarak iyonizasyon potansiyeli elektron ilgisi, elektronegatiflik, kimyasal sertlik,kimyasal yumuşaklık gibi parametrelerin hesaplamaları bir tablo halinde sunulmuştur. Hesaplanan teorik verilerile deneysel verilerin uyumlu oldukları görülmüştür.

Synthesis and Theoretical Calculations of 5-((4-bromo-2- chlorophenoxy)methyl)oxazolidin-2-one and 5-((2-bromo-4- chlorophenoxy)methyl)oxazolidin-2-one

In this study, the 5-((4-bromo-2-chlorophenoxy)methyl)oxazolidin-2-one and 5-((2-bromo-4- chlorophenoxy)methyl)oxazolidin-2-one compounds were synthesized and their theoretical spectroscopic properties were examined using B3LYP / 6-31G (d, p) and HF / 6-31G (d) basic sets. For this purpose, the studied compounds were firstly optimized by using DFT, HF methods and 6-31G (d, p)/6-31G (d) basic sets. 1H-NMR and 13C-NMR chemical shift values were calculated by using Gaussian G09W package program. Regression analyzes were performed for experimental and theoretical chemical shift values. In addition, bond lengths mulliken atomic charge values, the highest occupied molecular orbital energy (HOMO) and lowest unoccupied molecular orbital energy (LUMO) values of molecules, were calculated. Calculations of parameters such as ionization potential, electron affinity, electronegativity, chemical hardness, chemical softness are presented as a table by utilizing HOMO and LUMO energy values. The calculated theoretical data and experimental data were found to be compatible.

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