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

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

卷:20

Taner ERDOĞAN¹ 

[1] Kocaeli Üniversitesi;

关键词: Chalcone;    Oxime;    Oxime ether;    DFT calculation;    Computational chemistry;   

DOI  :  10.19113/sdufbed.07390

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown