The adsorption behavior of a single and multi‐water molecules on tricalcium silicate (111) surface from DFT calculations

2018 ◽  
Author(s):  
Yue Zhang ◽  
Xinying Lu ◽  
Dongsheng Song ◽  
Songbai Liu
Keyword(s):  
Dft Calculations ◽  
Tricalcium Silicate ◽  
Adsorption Behavior ◽  
Water Molecules

Competition between coordination bonds and hydrogen bonding interactions in solvatomorphs of copper(II), cadmium(II) and cobalt(II) complexes with 2,2′-bipyridyl and acetate

2019 ◽  
Vol 234 (2) ◽  
pp. 119-128 ◽  
Author(s):  
José Antônio do Nascimento Neto ◽  
Cameron Capeletti da Silva ◽  
Leandro Ribeiro ◽  
Ana Karoline Silva Mendanha Valdo ◽  
Felipe Terra Martins
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Organic Molecules ◽  
Energy Difference ◽  
Water Molecules ◽  
Coordination Numbers ◽  
Lattice Water ◽  
Hydrogen Bonding Interactions ◽  
Metal Organic ◽  
Coordination Bonds

Abstract The delicate balance among conformation, coordination bonds and hydrogen bonding has been probed in solvatomorphs of known metal-organic molecules synthesised from copper(II), cadmium(II) and cobalt(II) with acetate (OAc) and 2,2′-bipyridine (bipy). The Cu(OAc)2(bipy) complex, isolated as a pentahydrate, has the acetate ligands oriented to opposite sides of the coordination square plane. DFT calculations show the energy difference between this structure and a syn form amount to approximately 16 kJ/mol. The presence of lattice water enables the formation of O–H···O hydrogen bonds with the acetate ligands. Different coordination numbers and energies are found as a function of the number of water molecules co-crystallising in the Cd(OAc)2(bipy)(OH2)·3H2O and [Co(OAc)(bipy)2](OAc)·3H2O complexes.

scholarly journals Synthesis, Crystal Structure, Thermal Analysis, and DFT Calculations of Molecular Copper(II) Chloride Complexes with Bitopic Ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane

Crystals ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 222
Author(s):  
Lider ◽  
Sukhikh ◽  
Smolentsev ◽  
Semitut ◽  
Filatov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Coordination Compounds ◽  
Density Functional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Chloride Complexes ◽  
Functional Theory ◽  
X Ray ◽  
Lattice Water ◽  
Ir Bands

Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz4) of the composition [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O and [Cu2(µ2Pz4)(DMSO)2Cl4]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

La- and Lu-agardite – preparation, crystal structure, vibrational and magnetic properties

2020 ◽  
Vol 75 (1-2) ◽  
pp. 191-199
Author(s):  
Aleksandr M. Golubev ◽  
Eva Brücher ◽  
Armin Schulz ◽  
Reinhard K. Kremer ◽  
Robert Glaum
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Hexagonal Structure ◽  
Water Molecules ◽  
X Ray ◽  
Bond Lengths ◽  
Inner Diameter ◽  
Low Dimensional

AbstractPolycrystalline samples of La- and Lu-agardite with the composition RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) have been prepared and the structure of the products was determined by X-ray powder diffraction studies. The characterization has been complemented by Raman and UV/Vis spectroscopic, magnetic and TGA investigations. DFT calculations support the conclusions drawn from the experiments. The arsenates RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) are isostructural with the mineral mixite and crystallize with a hexagonal structure which contains ribbons of edge-sharing [CuO5] square-pyramids extending along the hexagonal axis. They are interconnected via (AsO4)3− groups to form hexagonal tubes of about 10 Å inner diameter. Such zeolite-like tubes host water molecules, which can be reversibly removed at moderate temperatures (T≈100°C). Like in mixite and YCu6(OH)6(AsO4)3 · 3 H2O, the Cu2+ cations in RECu6(OH)6(AsO4)3 · n H2O (RE = La, Lu; n≈3) exhibit low-dimensional antiferromagnetic properties, which are subject to changes in the Cu–O–Cu bond lengths and angles due to the lanthanide contraction.

Theoretical characterization of zeolite encapsulated platinum clusters in the presence of water molecules

2021 ◽  
Author(s):  
Qianqian Bao ◽  
Weiwei Zhang ◽  
Donghai Mei
Keyword(s):  
Dft Calculations ◽  
Metal Clusters ◽  
Water Molecules ◽  
Zeolite Framework ◽  
Platinum Clusters ◽  
Type Zeolite ◽  
Theoretical Characterization

From the DFT calculations, we found the MFI-type zeolite encapsulated Pt metal clusters shows superior stability. The presence of water molecules enhances the interaction between the zeolite framework and the metal clusters, making the configuration more stable.

Adsorption behavior of barium ions onto ZnO surfaces: Experiments associated with DFT calculations

2021 ◽  
Vol 1223 ◽  
pp. 128991 ◽  
Author(s):  
Babiker Abdulkhair ◽  
Mutaz Salih ◽  
Abueliz Modwi ◽  
Fatima Adam ◽  
Nuha Elamin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Adsorption Behavior ◽  
Barium Ions

scholarly journals Dynamics of water molecules and sodium ions in solid hydrates of nucleotides

CrystEngComm ◽  
2014 ◽  
Vol 16 (29) ◽  
pp. 6756-6764 ◽  
Author(s):  
Martin Dračínský ◽  
Michal Šála ◽  
Paul Hodgkinson
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Metal Cations ◽  
Water Molecules ◽  
Sodium Ions ◽  
Solid State Nmr Spectroscopy

The dynamics of the co-ordinating water and metal cations in solid hydrates of nucleotide salts is explored with solid-state NMR spectroscopy and DFT calculations.

scholarly journals An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

2017 ◽  
Vol 19 (11) ◽  
pp. 7476-7480 ◽  
Author(s):  
Tian Sheng ◽  
Jin-Yu Ye ◽  
Wen-Feng Lin ◽  
Shi-Gang Sun
Keyword(s):  
Dft Calculations ◽  
Methanol Oxidation ◽  
Density Functional ◽  
Md Simulations ◽  
Water Molecules ◽  
Aqueous Environment ◽  
Interfacial Water ◽  
Functional Theory ◽  
Oxidation Mechanisms ◽  
Insight Into

In this work, we have studied methanol oxidation mechanisms on RuO2(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules.

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