DFT and Experimental Study of Synthesis a Quinoxaline Derivative Using Photocatalysis

Abstract

The photocatalysis synthesis of 2-methylquinoxaline 1,4-dioxide (2MQOX) was investigated by the cycloaddition reaction of Benzofurazan oxide with acetone  at 254 nm with yield 65% and the quantum yield was calculated (0.03).The structure of the resultant was elucidated by spectroscopic analysis (IR, UV, and ¹H,¹³C NMR). A mechanism for the reaction was proposed using the density functional theory (DFT / B3LYP (6-311 + G (2d)). The molar ratio of reaction was 1: 1.

Keywords: quinoxaline, density functional theory, mechanism, spectroscopic analysis.