Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate
Literature Information
Bor Kae Chang, Paul D. Bristowe, Anthony K. Cheetham
Carbon dioxide adsorption sites within the flexible metal–organic framework (MOF) zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa) were investigated using density functional theory (DFT) and canonical Monte Carlo (MC) calculations. Two types of sites with different heats of adsorption were found by using DFT and confirmed by the MC results. Expansion of the cavities occurred simultaneously with gas uptake and the process of “breathing” within the MOF was identified. The presence of such a mechanism makes the understanding of this structure useful in tuning the design of MOFs for permanent trapping of gases.
Related Literature
Unravelling the optical responses of nanoplasmonic mirror-on-mirror metamaterials
Debabrata Sikdar, Shakeeb B. Hasan, Michael Urbakh, Joshua B. Edel, Alexei A. Kornyshev
DOI: 10.1039/C6CP04551K
HP-β-cyclodextrin as an inhibitor of amyloid-β aggregation and toxicity
Rundong Hu, Mingzhen Zhang, Hong Chen, Yan Sun, Lingyun Jia, Jie Zheng
DOI: 10.1039/C6CP03582E
Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides
Niranjan V. Ilawe, Alexandra E. Raeber, Reinhard Schweitzer-Stenner, Siobhan E. Toal, Bryan M. Wong
DOI: 10.1039/C5CP03646A
THz time-domain spectroscopy of mixed CO2–CH3OH interstellar ice analogs
DOI: 10.1039/C6CP00632A
Unravelling the mechanisms of reactive oxygen species formation in nanohybrid systems of porphyrins and enriched (6,5) single-walled carbon nanotubes for photosensitization
Camila S. Monteiro, Daniele C. Ferreira, Gustavo A. M. Sáfar, Rafael N. Gontijo, Cristiano Fantini, Dayse C. S. Martins, Ynara M. Idemori, Maurício V. B. Pinheiro, Klaus Krambrock
DOI: 10.1039/C6CP03366K
Theoretical study of the reactions of Criegee intermediates with ozone, alkylhydroperoxides, and carbon monoxide
L. Vereecken, W. J. Bloss
DOI: 10.1039/C5CP03862F
Electron confinement induced by diluted hydrogen-like ad-atoms in graphene ribbons
L. Rosales, M. Pacheco, A. Ayuela
DOI: 10.1039/C5CP03061G
Electronic properties of epitaxial cerium oxide films during controlled reduction and oxidation studied by resonant inelastic X-ray scattering
Lucia Amidani, Pieter Glatzel, Paola Luches
DOI: 10.1039/C6CP04407G
Reaction rate of a composite core–shell nanoreactor with multiple nanocatalysts
Duccio Fanelli, Stefano Angioletti-Uberti
DOI: 10.1039/C6CP01179A
Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method
Fahri Alkan, C. Dybowski
DOI: 10.1039/C5CP03348A
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure 6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid structure](https://static.chemtradehub.com/structs/136/1369160-12-2-6524.webp)
