Pentazole (N₅H) as a possible catalyst for CO₂ activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies

Abstract

The alarming increase in the atmospheric CO2 concentration is a matter of great concern today. Enormous attention has been devoted to search the novel and innovative approaches to recycle the CO2 evolved from the industries into useful chemicals. However, the thermodynamic stability of CO2 molecule imposes a great challenge in utilizing it as a raw material in chemical reactions. In the present investigation, an attempt has been made to scrutinize pentazole (N5H) as an effective catalyst for the CO2 activation. The fixation reaction of CO2 with ethylene oxide (oxirane) was chosen to be the prototypal model. Both the density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) studies explicitly suggest pentazole to be a promising catalyst for the activation of CO2 molecule. The energy required for the CO2 activation was found to be 35.6 kcal/mol. Also, the proton transfer step is found to be the key step in the reaction. Based on the prototypal reaction, the coupling reaction of CO2 with aziridine, propylene oxide and styrene oxide was also investigated.

Unprecedented Activation of CO2 by α-Amino Boronic Acids

“…Thus, compounds capable of efficiently altering the electronic distribution of CO 2 are highly needed for its activation. To date, a variety of homogenous, heterogenous, metal-based, and organic catalysts and catalytic systems have been developed and investigated for effective CO 2 activation in CO 2 transformation reactions. − Still, the quest for finding simple, metal-free, environmentally benign, and easy-to-synthesize catalysts is going on, and the advent of frustrated Lewis pairs − (FLPs, Figure ) has created a whole new dimension in this area. The FLPs are generally a pair of Lewis acid and base, restricted from forming Lewis adducts .…”

PIO and IBO analysis to unravel the hidden details of the CO2 sequestration mechanism of aromatically tempered N/B-based IFLPs

“…A variety of heterogeneous and homogeneous materials, metal-based and organic catalysts and catalytic systems have been developed and investigated so far for effective CO 2 activation and sequestration. 2–30 Still, their performance is far from satisfactory to execute at the industrial level. The quest for developing environmentally benign metal-free easy-to-synthesize catalysts and catalytic systems is ongoing.…”

Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation

“…[35][36][37] To date various organocatalysts for the conversion of CO 2 have been developed and investigated. 26,[38][39][40][41][42][43][44][45] Recently, the catalytic potential of a bicyclic organo-super base DABCO and a boron based azatranes i.e. azaboratrane (AZAB) has been computationally investigated for the conversion of CO 2 into cyclic carbonates.…”