Measurement of the electric quadrupole moments of CO<sub>2</sub>, CO and N<sub>2</sub>

Graham, C. D.; Pierrus, J.; Raab, R. E.

doi:10.1080/00268978900101551

Cited by 133 publications

(63 citation statements)

References 19 publications

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“…An obvious feature of these results lies in that the density of CO 2 is higher than that observed for CH 4 and C 8 H 18 , which is caused by the relative interaction potentials between different fluid species and the carbon atoms. In contrast to the nonpolar molecules such as CH 4 and n-C 8 H 18 , CO 2 has a large quadrupole moment up to À13.4 Â 10 À40 C m 2 [31,74]; thus the organic surface is more attractive to CO 2 than to the other molecules. This is also the reason why CO 2 is injected into shale formations to directly replace the adsorbed methane and enhance the gas recovery [75].…”

Section: Molecular Structurementioning

confidence: 96%

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Wang

Javadpour

Feng

2016

Fuel

236

138

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Section: Molecular Structurementioning

confidence: 96%

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Wang

Javadpour

Feng

2016

Fuel

236

138

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“…Herein the high selectivities in MIL-101(Cr)-amide-1 and MIL-101(Cr)-amide-2 are physically caused by the strong interactions between the modied groups and CO 2 molecules. Moreover, since the quadrupole moment of N 2 (À4.6 Â 10 À40 C m 2 ) is much lower than the value of CO 2 (À14 Â 10 À40 C m 2 ), 48 the enhanced polarizability (electrostatic interaction) of the framework caused by the incorporated groups is also an important factor for the selectivity enhancement. 49 Thus, all of these factors contributes to a higher uptake of CO 2 than of N 2 .…”

Section: Adsorptionmentioning

confidence: 99%

Facile synthesis of MOFs with uncoordinated carboxyl groups for selective CO₂ capture via postsynthetic covalent modification

Zhou

Gao

et al. 2017

RSC Adv.

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A postsynthetic covalent strategy involving dual-acyl chloride has been developed to introduce uncoordinated carboxyl groups into amine containing metal-organic frameworks (MOFs). The carboxyl group functionalized MOFs have been characterized by various techniques, including X-ray diffraction patterning, scanning electron microscopy, Fourier transform infrared spectroscopy, nuclear magnetic resonance, thermal gravimetric analysis, and gas adsorption. Results clearly indicated uncoordinated carboxyl groups were successfully grafted to the MIL-101(Cr)-NH 2 framework. In addition, most of the amine groups (>80%) were grafted with carboxyl groups, which indicates this method is very effective.The thermal stability and adsorption selectivity of CO 2 /N 2 were substantially enhanced, albeit the BET surface areas and total pore volumes were reduced. These observations could be explained by the effect of elimination of macropores in the framework due to the projecting of new functional groups in pore apertures. Here the successful fabrication of a MOF with uncoordinated carboxyl groups provides the possibility of efficiently modifying other MOFs.

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“…In this communication, we study relativistic effects on the Buckingham birefringence for the series of molecules CX 2 (X = O, S, Se, Te). For CO 2 , CS 2 and CSe 2 , we compare our results with previous nonrelativistic ab initio [17] data and with experiment [29][30][31][32][33][34]. The atomic-orbital-driven (AO-driven) scheme recently introduced by Bast et al [35] for calculating time-dependent molecular properties with one-, two-and four-component relativistic methods is extended to first-order frequency-dependent magnetic perturbations with London atomic orbitals (LAOs) [36][37][38][39][40], thereby ensuring gaugeorigin independence of the calculated results.…”

mentioning

confidence: 60%

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

et al. 2011

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We present the first relativistic study of the electric-field-gradient induced birefringence (Buckingham birefringence), with application to the series of molecules CX 2 (X = O, S, Se, Te). A recently developed atomicorbital-driven scheme for the calculation of time-dependent molecular properties using one-, two-and four-component relativistic wave functions (Bast et al. in Chem Phys 356:177, 2009) is extended to first-order frequencydependent magnetic-field perturbations, using London atomic orbitals to ensure gauge-origin independent results and to improve basis-set convergence. Calculations are presented at the Hartree-Fock and Kohn-Sham levels of theory and results for CO 2 and CS 2 are compared with previous high-level coupled-cluster calculations. Except for the heaviest member of the series, relativistic effects are small-in particular for the temperature-independent contribution to the birefringence. By contrast, the effects of electron correlation are significant. However, the reliability of standard exchange-correlation functionals in describing Buckingham birefringence remains unclear based on the comparison with high-level coupled-cluster singles-anddoubles calculations.

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Measurement of the electric quadrupole moments of CO₂, CO and N₂

Cited by 133 publications

References 19 publications

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Facile synthesis of MOFs with uncoordinated carboxyl groups for selective CO₂ capture via postsynthetic covalent modification

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

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Measurement of the electric quadrupole moments of CO2, CO and N2

Cited by 133 publications

References 19 publications

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

Facile synthesis of MOFs with uncoordinated carboxyl groups for selective CO2 capture via postsynthetic covalent modification

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

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Product

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Measurement of the electric quadrupole moments of CO₂, CO and N₂

Facile synthesis of MOFs with uncoordinated carboxyl groups for selective CO₂ capture via postsynthetic covalent modification