Applications of Density Functional Theory in the Geosciences

MRS Bulletin ◽  
2006 ◽  
Vol 31 (9) ◽  
pp. 675-680 ◽  
Author(s):  
John P. Brodholt ◽  
L Voĉadlo
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Physical Parameters ◽  
Functional Theory ◽  
Mantle Minerals ◽  
High Temperature And Pressure ◽  
The Earth ◽  
Temperature And Pressure ◽  
New Phase

AbstractAlthough density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years, arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's pressures of the Earth's 6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and, most recently, the discovery of a new phase of (Mg, Fe)SiO3 just above the core. These and other applications of DFT in the geosciences are described and their implications discussed.

scholarly journals DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear Homometallic, and Heterometallic for Optoelectronic Applications

Materials ◽  
2021 ◽  
Vol 14 (24) ◽  
pp. 7783
Author(s):  
Dawid Zych
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Density Functional ◽  
Physical Parameters ◽  
Bridging Ligands ◽  
Functional Theory ◽  
Mixed Metal ◽  
Td Dft ◽  
Mixed Metal Complexes

Recently, mono- and dinuclear complexes have been in the interest of scientists due to their potential application in optoelectronics. Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuclear osmium and/or ruthenium complexes with NCN-cyclometalating bridging ligands substituted by one or two kinds of heteroaryl groups (pyrazol-1-yl and 4-(2,2-dimethylpropyloxy)pyrid-2-yl) providing the short/long axial symmetry or asymmetry are presented. Step-by-step information about the particular part that built the mixed-metal complexes is crucial to understanding their behavior and checking the necessity of their eventual studies. Evaluation by using density functional theory (DFT) calculations allowed gaining information about the frontier orbitals, energy gaps, and physical parameters of complexes and their oxidized forms. Through time-dependent density functional theory (TD-DFT), calculations showed the optical properties, with a particular emphasis on the nature of low-energy bands. The presented results are a clear indication for other scientists in the field of chemistry and materials science.

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

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure

Design and Prediction of High Potent ansa-Zirconocene for Olefin Polymerizations: Combined DFT Calculations and QSPR Approach

2021 ◽  
Author(s):  
Manussada Ratanasak ◽  
Jun-ya Hasegawa ◽  
Vudhichai Parasuk
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Olefin Polymerizations

Homopolymerization of ethene (ET), propene (PP), 1-butene (BT), 1-hexene (HX), and styrene (ST) by rac [Zr{1-Me2Si(3-Pr-(η5-C9H5))(3-H-(η5-C9H5))Cl2] ansa-zirconocene catalyst were investigated using Density Functional Theory (DFT) calculations. This study unveiled the...

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