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2021•AIP conference proceedingsRequires access

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

А. В. Панов, Eugeny E. Bykov, Alexander Y. Simonov, Sergey N. Lavrenov, Alexander M. Korolev, Alexey S. Trenin

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Abstract

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.

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What this paper is about

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.

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Available abstract

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.

Key concepts: Maleimide, Reactivity (psychology), Quantum chemical, Quantum, Chemistry, Computational chemistry, Organic chemistry, Quantum mechanics

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