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Letters in Organic Chemistry

Editor-in-Chief

ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

Research Article

An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study

Author(s): Taner Erdogan* and Fatma Oguz Erdogan

Volume 15, Issue 2, 2018

Page: [99 - 110] Pages: 12

DOI: 10.2174/1570178614666170822163132

Price: $65

Abstract

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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