Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation

2015 ◽  
Vol 17 (16) ◽  
pp. 10759-10766 ◽  
Author(s):  
Ben Van de Voorde ◽  
Markéta Hezinová ◽  
Jeroen Lannoeye ◽  
Annelies Vandekerkhove ◽  
Bartosz Marszalek ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Adsorption Isotherms ◽  
Quantum Chemical ◽  
Adsorption Behaviour ◽  
Computational Investigation ◽  
Adsorptive Desulfurization ◽  
Experimental Adsorption ◽  
Cu And Zn

By combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated.

Can silylenes rival transition metal systems in bond-strengthening π-back donation? A computational investigation

2014 ◽  
Vol 50 (62) ◽  
pp. 8522-8525 ◽  
Author(s):  
Amrita Pal ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Computational Investigation ◽  
Functional Theory ◽  
Silylene Complexes ◽  
Back Donation ◽  
Full Quantum

Full quantum chemical calculations with density functional theory (DFT) show that bond-strengthening back-donation to a π-diborene, recently discovered for transition metal systems (Braunschweig and co-workers, Nat. Chem., 2013, 5, 115–121), would be just as favored for Main Group silylene complexes.

scholarly journals Microhydration of substituted diamondoid radical cations of biological relevance: infrared spectra of amantadine+-(H2O)n = 1–3 clusters

2020 ◽  
Vol 22 (48) ◽  
pp. 28123-28139
Author(s):  
Martin Andreas Robert George ◽  
Friedrich Buttenberg ◽  
Marko Förstel ◽  
Otto Dopfer
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Radical Cation ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Radical Cations ◽  
Pharmaceutical Drug ◽  
Biological Relevance ◽  
Hydrated Clusters

Stepwise microhydration of the radical cation of the pharmaceutical drug amantadine is characterized by infrared spectroscopy and quantum chemical calculations of size-selected hydrated clusters.

Structural and Energetic Properties of OC–BX3 complexes: Unrealized Potential for Bond-Stretch Isomerism

2021 ◽  
Author(s):  
Jordan A Munos ◽  
Diego T Lowney ◽  
James Phillips
Keyword(s):  
Infrared Spectroscopy ◽  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energetic Properties ◽  
Equilibrium Structures ◽  
Bond Stretch

We have explored the structural and energetic properties of OC–BX3 (X = F, Cl, or Br) complexes using computations and low-temperature infrared spectroscopy. Quantum-chemical calculations have provided equilibrium structures, binding...

scholarly journals Preparation and characterization of chemically bonded argon–boroxol ring cation complexes

2017 ◽  
Vol 8 (9) ◽  
pp. 6594-6600 ◽  
Author(s):  
Jiaye Jin ◽  
Wei Li ◽  
Yuhong Liu ◽  
Guanjun Wang ◽  
Mingfei Zhou
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Cation Complexes

Infrared spectroscopy combined with quantum chemical calculations indicates that the [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ cation complexes each involve an aromatic boroxol ring and an argon–boron covalent σ bond.

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