Triethylsulfonium and triethylphosphonium cations as novel catalysts for the decomposition process of nitroethyl benzoates

GRAPHICAL ABSTRACT

ABSTRACT

A quantum chemical study of the decomposition reactions of nitroethyl benzoates catalyzed by triethylsulfonium and triethylphosphonium cations was carried out using various DFT theory levels. It was found that these reactions take place according to a one-step but polar mechanism, and much faster than the uncatalyzed process.

KEYWORDS:

• Thermal elimination
• DFT study
• nitroalkene
• triethylsulfonium cation
• triethylphosphonium cation

Funding

This research was supported in part by PL-Grid Infrastructure. There was also financial support from the Polish State Committee (Grant no. C-2/88/2016/DS). Their support is gratefully acknowledged.