COMPUTATIONAL STUDY OF THE GREEN ELECTROCHEMICAL SYNTHESIS OF N-PHENYLQUINONEIMINE DERIVATIVES WITH DENSITY FUNCTIONAL THEORY / 6-3 LG(D,P)

• Main Author: Raymond Silaen, Reinhard
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/47357
• Institution: Institut Teknologi Bandung

Quinone imines are widely used as dyestuffs and medicines. In addition, quinone imines act as intermediates in the synthesis of sulfur dyes such as phenazone, phenothiazone. and phenoxazone derivatives. The instability some of intermediat in the synthesis that results in small yield as well of involment toxic reagent make the synthes is of quinone imines is complicated. However, the synthesis of derivatives of these compounds can be carried out by green electrochemical methods. With this method a high % yield is obtained, without the use of toxic substances and few reaction steps that are in accordance with the principles of green chemistry. In this research, in-silico stu dy of reaction mechanism of Arletasticin synthesis with dens ity functional theory (DFT) will be conducted. The thermodynamic aspects of the reaction mechanism of the synthesis of new phenylquineonymin derivatives were successfiilly determined. The energy profile of the compounds in all reaction mechanisms has been determined. The kinetic aspect has not been determined yet, but the energy change profit e of the molecular structure variable in the pan invol ved in the reaction has been discovered. in an attempt to find the transition state.