Quantum chemical study of the reactivity of 3-brommaleimide and 3-(arylamino)maleimide derivatives

The difference in the reactivity of maleimide derivatives is explained by the method of calculating partial charges on carbon atoms of 3-substituted-4-bromomaleimides, as well as by 3D molecular modeling. The influence of various substituents on the electron density is studied, and the significant role of steric factors is shown. In the case of 3- (arylthio)- 4-bromomaleimides the most favorable structure is devoid of steric obstacles, which may explain the high reactivity of this compound.