Benzene and triazine-based porous organic polymers with azo, azoxy and azodioxy linkages: a computational study

Abstract

Among the other porous materials, porous organic polymers have already proved as a valuable alternative for the selective adsorption of CO2 over N2. In a rational design of new porous...

Synthesis and Characterization of Benzene- and Triazine-Based Azo-Bridged Porous Organic Polymers

“…In our recently published paper on the computational study of structural and adsorption properties of benzene- and triazine-based polymers with azo, azoxy and azodioxy linkages, we proposed a procedure based on three complementary methods to acquire guidelines for the future synthesis of promising porous organic materials [ 36 ]. Aside from the calculation of binding energies and comparison of the best interaction sites based on the calculated electrostatic potential values, we also performed periodic DFT calculations and GCMC simulations.…”

“…The reported CO 2 uptake of 81 mg g −1 at 1 bar and 298 K and CO 2 /N 2 selectivity of 26 at molar ratio 15:85 [ 28 ] differ from the values calculated for eclipsed 2D layers in AZO-B (20 m 2 g −1 , Figure 6 b,c). However, introduction of more polar linkages, such as azodioxy, in place of azo bonds increases CO 2 uptake from 20 to 30 m 2 g −1 in AZO-B, respectively [ 36 ]. Our previous study also showed that staggered configurations (staggered AB), although energetically less favorable, can promote higher CO 2 uptakes and selectivities [ 36 ].…”

“…However, introduction of more polar linkages, such as azodioxy, in place of azo bonds increases CO 2 uptake from 20 to 30 m 2 g −1 in AZO-B, respectively [ 36 ]. Our previous study also showed that staggered configurations (staggered AB), although energetically less favorable, can promote higher CO 2 uptakes and selectivities [ 36 ]. Different arrangements of 2D layers (e.g., eclipsed, staggered, serrated or inclined) can affect the targeted properties of material and should be considered in future studies [ 57 , 58 ].…”

“…The initial geometries of AZO-B and AZO-T were taken from our previous study [ 36 ] and changed in GaussView (PBC tool) and VESTA to construct other systems (AZO-B-PPD, AZO-B-BZD, AZO-T-PPD and AZO-T-BZD) with PPD and BZD linkers [ 37 , 38 ]. The space group symmetry was checked by PLATON [ 39 ].…”

Polynitrosoarene Radical as an Efficient Cathode Material for Lithium-Ion Batteries

“…Therefore, developing multi-nitroso-contained materials such as polynitrosoarenes is a promising way to directly improve the performance of LIBs. Polynitrosoarenes are one class of nitroso-rich aromatic compounds that are scarcely reported primarily due to the limited/cumbersome syntheses, elusive persistence, and high intrinsic reactivity through self-polymerization. , The multi-nitroso-contained compounds are not only demonstrated as the promising precursors for the next generation of two-dimensional and three-dimensional materials such as covalent organic frameworks. ,, or metal–organic frameworks but also demonstrated as the foundational platform for the in-depth understanding of inherent photoelectric and magnetic properties for the realization of multifunctional applications including the applications in rechargeable batteries. Thus, it is imperative and highly desirable to develop new methods facilitating the preparation and purification of stable nitroso compounds.…”