Ab initio theoretical study of the interactions between CFCs and CO2

Diao, Kai-Shen; Wang, Fang; Wang, Haijun

doi:10.1016/j.theochem.2009.07.041

Cited by 5 publications

(2 citation statements)

References 13 publications

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“…Previous theoretical work has explored the interactions of CO 2 with carbonyl-containing species − or within benzene/fluorobenzenes···CO 2 complexes. , Much interest has also focused on the effects of halogenation on alkane/CO 2 interactions. − Work on alkenes has been sparser, although recent calculations provided accurate binding energies for a series of dihalogenated ethylene complexes with CO 2 …”

Section: Introductionmentioning

confidence: 99%

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

et al. 2016

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Rotational spectra for four isotopologues of the 1:1 weakly bound complex between trifluoroethylene (HFC═CF) and carbon dioxide (CO) were recorded using 480 MHz bandwidth chirped-pulse and resonant cavity Fourier transform microwave spectroscopy between 5.0 and 18.5 GHz. Two planar forms are possible: experimental rotational constants, planar moments, and dipole moment components are consistent with the form in which CO is positioned at the CHF end of the TFE subunit and is approximately perpendicular to the C═C bond; the other form, with CO aligned roughly parallel to the C═C bond, is not observed, consistent with ab initio relative energy predictions. Symmetry-adapted perturbation theory (SAPT) calculations provided interaction energies for possible structural forms of this complex, and comparisons are made with this and other members of the series of carbon dioxide complexes with fluorinated ethylenes (vinyl fluoride, 1,1-difluoroethylene, cis- and trans-1,2-difluoroethylene, and trifluoroethylene).

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Section: Introductionmentioning

confidence: 99%

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

et al. 2016

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“…There are several researchers who have demonstrated that incorporation of accessible nitrogen donor sites, such as amine, imidazole, pyridine, tetrazole, or triazole into MOFs can drastically influence the CO 2 sorption capacity and selectivity on account of dipole-quadrupole interactions between the CO 2 molecule and the accessible nitrogen site [46][47][48][49][50]. 8b) with nitrogenrich pyridine as basic site.…”

Section: Metal-organic Frameworkmentioning

confidence: 99%

Green Pathway in Utilizing CO2 via Cycloaddition Reaction with Epoxide—A Mini Review

et al. 2020

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Carbon dioxide (CO2) has been anticipated as an ideal carbon building block for organic synthesis due to the noble properties of CO2, which are abundant renewable carbon feedstock, non-toxic nature, and contributing to a more sustainable use of resources. Several green and proficient routes have been established for chemical CO2 fixation. Among the prominent routes, this review epitomizes the reactions involving cycloaddition of epoxides with CO2 in producing cyclic carbonate. Cyclic carbonate has been widely used as a polar aprotic solvent, as an electrolyte in Li-ion batteries, and as precursors for various forms of chemical synthesis such as polycarbonates and polyurethanes. This review provides an overview in terms of the reaction mechanistic pathway and recent advances in the development of several classes of catalysts, including homogeneous organocatalysts (e.g., organic salt, ionic liquid, deep eutectic solvents), organometallic (e.g., mono-, bi-, and tri-metal salen complexes and non-salen complexes) and heterogeneous supported catalysts, and metal organic framework (MOF). Selection of effective catalysts for various epoxide substrates is very important in determining the cycloaddition operating condition. Under their catalytic systems, all classes of these catalysts, with regard to recent developments, can exhibit CO2 cycloaddition of terminal epoxide substrates at ambient temperatures and low CO2 pressure. Although highly desired conversion can be achieved for internal epoxide substrates, higher temperature and pressure are normally required. This includes fatty acid-derived terminal epoxides for oleochemical carbonate production. The production of fully renewable resources by employment of bio-based epoxy with biorefinery concept and potential enhancement of cycloaddition reactions are pointed out as well.

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3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO₂ Uptake

et al. 2012

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Highly ordered 3D-hexagonal mesoporous silica HMS-3 and its vinyl- and 3-chloropropyl-functionalized analogues HMS-4 and -5, respectively, are synthesized under strongly alkaline conditions at 277 K. Tetraethyl orthosilicate, vinyltrimethoxysilane, and 3-chloropropyltrimethoxysilane are used as silica sources, and cetyltrimethylammonium bromide as the structure-directing agent. The 3D-hexagonal pore structures of HMS-3, 4-, and -5 were confirmed by powder XRD and high-resolution TEM studies. Brunauer-Emmett-Teller surface areas of these materials are 1353, 1211, and 603 m(2) g(-1) for HMS-3, -4, and -5, respectively. Among these materials, vinyl-functionalized mesoporous material HMS-4 adsorbs the highest CO(2) (5.5 mmol g(-1) , 24.3 wt%) under 3 bar pressure at 273 K. The 3D-hexagonal pore openings, very high surface area, and cagelike mesopores as well as organic functionalization could be responsible for very high CO(2) uptakes of these materials compared to other related mesoporous silica-based materials.

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Ab initio theoretical study of the interactions between CFCs and CO2

Cited by 5 publications

References 13 publications

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

Green Pathway in Utilizing CO2 via Cycloaddition Reaction with Epoxide—A Mini Review

3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO₂ Uptake

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Ab initio theoretical study of the interactions between CFCs and CO2

Cited by 5 publications

References 13 publications

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

Rotational Spectrum, Structure, and Interaction Energy of the Trifluoroethylene···Carbon Dioxide Complex

Green Pathway in Utilizing CO2 via Cycloaddition Reaction with Epoxide—A Mini Review

3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO2 Uptake

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Product

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3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO₂ Uptake