The continuous rise in the atmospheric concentration of carbon dioxide gas (CO2) is of significant global concern. Several methodologies and technologies are proposed and applied by the industries to mitigate the emissions of CO2 into the atmosphere. This review article offers a large number of studies that aim to capture, convert, or reduce CO2 by using a superb porous class of materials (metal-organic frameworks, MOFs), aiming to tackle this worldwide issue. MOFs possess several remarkable features ranging from high surface area and porosity to functionality and morphology. As a result of these unique features, MOFs were selected as the main class of porous material in this review article. MOFs act as an ideal candidate for the CO2 capture process. The main approaches for capturing CO2 are pre-combustion capture, post-combustion capture, and oxy-fuel combustion capture. The applications of MOFs in the carbon capture processes were extensively overviewed. In addition, the applications of MOFs in the adsorption, membrane separation, catalytic conversion, and electrochemical reduction processes of CO2 were also studied in order to provide new practical and efficient techniques for CO2 mitigation.

Metal-Organic Frameworks as a Platform for CO2 Capture and Chemical Processes: Adsorption, Membrane Separation, Catalytic-Conversion, and Electrochemical Reduction of CO2

DFT calculations towards the geometry optimization, electronic structure, infrared spectroscopy and UV-vis analyses of Favipiravir adsorption on the first-row transition metals doped fullerenes; a new strategy for COVID-19 therapy.

The present study explores a series of novel donor-π-acceptor (D-π-A) molecules containing 4,4′-dimethyldiphenylamine moiety as donor, 4,4′-dinitrodiphenylborane as acceptor while different π-bridges as efficient linkers between them, which comprises of ( − HC CH − )n, ( − Ph − )n and ( − Ph HC CH − )n combinations for compounds in series 1, 2 and 3, respectively. Quantum chemical computations are applied to calculate the linear polarizability (α), first (β) and second (γ) hyperpolarizabilities. A comparative analysis is performed considering an increase of NLO polarizabilities as a function of different π-linkers. Among the investigated compounds, 3c shows the largest first and second hyperpolarizabilities of 1378 × 10−30 and 34971 × 10−36 esu, respectively. Interestingly, an increase in NLO polarizability is observed by modifying the π-conjugated bridges and the largest NLO polarizability is observed for series 3 possessing (Ph HC CH − )n π-linker which is found due to its lower transition energy and higher oscillator strengths. Furthermore, TD-DFT investigations, frontier molecular orbitals (FMOs) and electron density difference (EDD) maps analysis have shown a more efficient intramolecular charge transfer character from donor to acceptor moieties through (Ph HC CH − )n π-linkers. The density of states (DOS) maps are showing explicit contributions of electronic states from different fragments of a molecular system where the partial contributions of (Ph HC CH − )n π-linkers is seen significant in HOMO-LUMO orbitals of all the systems in series number 3. Thus, we believe that our study will highlight the importance of different D-π-A chromophores having variant types of π-conjugation cores as discussed in the present investigation.

Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response

DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Growth, structural, spectral, optical and thermal studies of a novel third-order nonlinear optical single crystal: Piperazine-1,4-diium bis(2, 4-dichlorobenzoate)

A comprehensive study on molecular geometry, optical, HOMO-LUMO, and nonlinear properties of 1,3-diphenyl-2-propen-1-ones chalcone and its derivatives for optoelectronic applications: A computational approach

Molecular structure, vibrational, factor group, optical and second order polarizability analysis of the L-prolinium trichloroacetate: A computational approach

In this report, geometrical optimization, spectroscopic analysis, photophysical and nonlinear optical studies of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone (2,3,4 DHMP) were investigated by utilizing DFT/B3LYP, DFT/CAM-B3LYP, DFT/LC-BLYP, DFT/PBE1PBE, DFT/WB97XD, DFT/TPSS and DFT/M06-2X at 6-31++G** basis set and obtained outcomes are compared. The geometrical parameters are in close covenant with experimental (An excellent concurrence between geometrical parameters and the experimental results was observed). The detailed FT-IR and FT-Raman spectroscopic analyses is carried out. TD-DFT is used to analyze UV–visible spectrum at dissimilar methods and the value of λabs is observed at ~ 400 nm. Molecular orbitals and electrostatic potential were calculated and discussed. Second-order polarizability was computed which is ~ 21 times larger compared to urea. High value of polarizability makes current compound as a good applicant for NLO applications.

Molecular structure, vibrational, optical and second order polarizabilities of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone chalcone derivative: a quantum computational approach

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A comprehensive study on molecular geometry, optical, HOMO-LUMO, and nonlinear properties of 1,3-diphenyl-2-propen-1-ones chalcone and its derivatives for optoelectronic applications: A computational approach

Molecular structure, vibrational, factor group, optical and second order polarizability analysis of the L-prolinium trichloroacetate: A computational approach

Molecular structure, vibrational, optical and second order polarizabilities of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone chalcone derivative: a quantum computational approach