CO₂ Complexes with Five-Membered Heterocycles: Structure, Topology, and Spectroscopic Characterization

Abstract

In a first step toward the rational design of macrocyclic structures optimized for CO capture, we systematically explored the potential of 30 five-membered aromatic heterocycles to establish coordinating complexes with this pollutant. The interactions between the two moieties were studied in several orientations, and the obtained complexes were analyzed in terms of electron density and vibrational fingerprint. The former is an aid to provide an in-depth knowledge of the interaction, whereas the latter should help to select structural motifs that have not only good complexation properties but also diagnostic spectroscopic signals.

Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups

“…In previous works, it has been shown that carbon dioxide is able to form complexes with phosphines, 8 − 11 sulfur dioxide, 12 pyridine derivatives, 13 − 15 imidazole, 16 − 18 and other heterocycles. 19 , 20 It has also been proved that CO 2 can form adducts with carbenes 21 − 27 and frustrated Lewis pairs (FLPs), 28 − 33 some of them including silicon and germanium as Lewis acid centers. 34 − 36 …”

Complexes of CO2 with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions

“…Hernández-Marín and Lemus-Santana studied the complexes between CO 2 and imidazole, 2-methylimidazole, benzimidazole and pyrazine using DFT methods [ 31 ]. Finally, Vidal-Vidal, Nieto Faza and Silva López extended studies of π-complexes to those with 1H-pyrrole, 1H-pyrazole, 1H-1,2,3-triazole, 2H-1,2,3-triazole, 4H-1,2,4-triazole, 2H-tetrazole and 1H-pentazole [ 32 ].…”

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

“…The enthalpies and Gibbs free energies of formation of the various titled clusters were obtained using Eqs. (11), (12), and (13). Where calculations were performed at STP (T ¼ 298K; P ¼ 1 atm)…”

“…All thermodynamic calculations are done at 298.15K and 1atm, considering one mole of complex, by applying Eqs. (8), ( 9), ( 10), ( 11), (12), and (13). The thermodynamics parameters of all studied fragments were calculated with DFT/B3LYP method at 631-G (d) basis, the ΔH f of water at STP is calculated to be -76.384 eV at this level.…”

“…The agrochemical, pharmaceutical, corrosion and vertinary industries are few of the vast application fields for heterocyclic compounds (HCs) [ 1 , 2 , 3 , 4 ]. In other to expand the domain of consumption of heterocyclic compounds and its derivatives, much energy have been channeled into the development [ 2 ], synthesis [ 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 ] and interaction studies of these compounds [ 13 , 14 , 15 ] in various solvent systems. Many important organic-based chemical industries utilizes HCs as their feedstock, for special and multipurpose chemicals manufacture.…”