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

Authors : Taner ERDOĞAN

Pages : 475-489

Doi:10.19113/sdufbed.07390

View : 23 | Download : 13

Publication Date : 2016-11-24

Article Type : Research Paper

Abstract :In this study; a series of novel oxime ethers, 3-insert ignore into journalissuearticles values(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-insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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/6-31Ginsert ignore into journalissuearticles values(d);, B3LYP/6-311Ginsert ignore into journalissuearticles values(d,p); and B3LYP/6-311+Ginsert ignore into journalissuearticles values(2d,p); level of theories.
Keywords : Chalcone, Oxime, Oxime ether, DFT calculation, Computational chemistry