The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments

2018 ◽  
Vol 20 (36) ◽  
pp. 23593-23605 ◽  
Author(s):  
C. Ennis ◽  
R. Auchettl ◽  
D. R. T. Appadoo ◽  
E. G. Robertson
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Far Infrared ◽  
High Accuracy ◽  
Functional Theory ◽  
Periodic Dft Calculations ◽  
Far Infrared Spectra ◽  
Periodic Dft

The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

scholarly journals The effect of counter ions on the far-infrared spectra of tris(triphenylphosphinegold)oxonium dimer salts

RSC Advances ◽  
2015 ◽  
Vol 5 (91) ◽  
pp. 74499-74505 ◽  
Author(s):  
Trystan Bennett ◽  
Alexander J. Falcinella ◽  
Reuben J. White ◽  
Rohul H. Adnan ◽  
Vladimir Golovko ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Ir Radiation ◽  
Functional Theory ◽  
Counter Ions ◽  
Far Infrared Spectra

The far-infrared spectra of two tris(triphenylphosphinegold)oxonium dimer salts in the 50–800 cm−1 region were recorded using synchrotron-based IR radiation, and comprehensively assigned utilising density functional theory calculations.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

Polyhedron ◽  
2013 ◽  
Vol 50 (1) ◽  
pp. 602-611 ◽  
Author(s):  
Manashi Chakraborty ◽  
Sathi Roychowdhury ◽  
Nikhil Ranjan Pramanik ◽  
Tapas Kumar Raychaudhuri ◽  
Tapan Kumar Mondal ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Donor Ligand
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