Chalcone oximes are important molecules in organic chemistry. Extant literature contains
several methods for conversion of chalcones to their oxime forms but rapid and efficient new methods
need to be developed. In this study; we have investigated a new, microwave assisted synthetic method
for conversion of chalcones to their oxime forms. For this purpose, a series of known chalcones were
synthesized and converted to their oxime forms employing the method being examined. The results
show that the proposed method is efficient, providing time and energy savings. In the second part of
our study, DFT calculations with B3LYP method have been performed on the synthesized molecules
and computational results have been compared with the experimentally obtained data. All DFT calculations
were performed at the B3LYP/6-31G(d), B3LYP/6-311G(d,p) and B3LYP/6-311+G(2d,p) levels
of theory. NMR calculations were carried out using GIAO and CSGT methods. Additionally, MEP
maps, FMOs, some global reactivity descriptors and Mulliken atomic charges for the synthesized compounds
were computationally determined with the same basis sets.
Keywords: Chalcone, chalcone oxime, microwave synthesis, DFT calculation, computational chemistry, GIAO.
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