Are Quantum Chemistry Semiempirical Methods Effective to Predict Solid State Structure and Adsorption in Metal Organic Frameworks?

2015 ◽  
Vol 119 (41) ◽  
pp. 23398-23406 ◽  
Author(s):  
Carlos R. A. Daniel ◽  
Nailton M. Rodrigues ◽  
Nivan B. da Costa ◽  
Ricardo O. Freire
Keyword(s):  
Solid State ◽  
Quantum Chemistry ◽  
Metal Organic Frameworks ◽  
Semiempirical Methods ◽  
State Structure ◽  
Solid State Structure ◽  
Metal Organic

Alkali-metal ion coordination in uranyl(vi) poly-peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems

2015 ◽  
Vol 44 (4) ◽  
pp. 1549-1556 ◽  
Author(s):  
Pier Luigi Zanonato ◽  
Plinio Di Bernardo ◽  
Valerie Vallet ◽  
Zoltán Szabó ◽  
Ingmar Grenthe
Keyword(s):  
Solid State ◽  
Alkali Metal ◽  
Quantum Chemistry ◽  
Metal Ion ◽  
State Structure ◽  
Alkali Metal Ion ◽  
Solid State Structure ◽  
Solvent Model

The complex Na[(UO2)(O2)(OH)]43− (aq.) can be modeled by a solid state structure element (a) and by quantum chemistry using a solvent model (b).

The structure of [Cu(bipy)3][Cu(bipy)(ala)(ClO4)2]ClO4 � a Compound with Two Different Coordination Modes in the same Complex

2008 ◽  
Vol 59 (11) ◽  
Author(s):  
Mircea Braban ◽  
Ionel Haiduc
Keyword(s):  
Solid State ◽  
Chelate Ring ◽  
Octahedral Complex ◽  
State Structure ◽  
Complex Species ◽  
Solid State Structure ◽  
Coordination Modes ◽  
Coordination Center ◽  
Self Assembled ◽  
Chelate Rings

The paper describes the solid state structure of a compound of composition [Cu(bipy)3][Cu(bipy)(ala) (ClO4)2]ClO4, in which both the cation and anion are octahedral complex species with copper(II) as coordination center. The cation contains three chelate rings formed by bipy; the anion contains in the quatorial plane a CuONC2 chelate ring formed by the alaninato ligand and a CuN2C2 chelate ring formed by bipy, with two monodentate perchorato ligands in axial positions completing the six-coordination. In the crystal p-p stackings lead to a supramolecular self-assembled structure.

Synthesis and Solid-State Structure of (4-Hydroxy-3,5-diiodophenyl)phosphine Oxides. Dimeric Motifs with the Assistance of O-H···O=P Hydrogen Bonds

2015 ◽  
Vol 19 (5) ◽  
pp. 469-474 ◽  
Author(s):  
Nicholas Bewick ◽  
Agata Arendt ◽  
Yan Li ◽  
S.awomir Szafert ◽  
Tadeusz Lis ◽  
...  
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Phosphine Oxides ◽  
State Structure ◽  
Solid State Structure

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations

2021 ◽  
Author(s):  
Senka Djaković ◽  
Silvija Maračić ◽  
Jasmina Lapić ◽  
Eduard Kovalski ◽  
Alexander Hildebrandt ◽  
...  
Keyword(s):  
Solid State ◽  
Structure Analysis ◽  
Theoretical Calculations ◽  
State Structure ◽  
Solid State Structure

Rational strategies for proton-conductive metal–organic frameworks

2021 ◽  
Author(s):  
Dae-Woon Lim ◽  
Hiroshi Kitagawa
Keyword(s):  
Solid State ◽  
Potential Application ◽  
High Performance ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Solid State Electrolytes

Since the transition of energy platforms, the proton-conductive metal–organic frameworks (MOFs) exhibiting high performance have been extensively investigated with rational strategies for their potential application in solid-state electrolytes.

Photoactive Zr and Ti Metal‐Organic‐Frameworks for solid‐state solar cells

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Arianna Melillo ◽  
Rocio Garcia ◽  
Sergio Navalon ◽  
Pedro Atienzar ◽  
Belen Ferrer ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
Metal Organic Frameworks ◽  
Metal Organic

Role of solid-state structure in propene hydrogenation with nickel catalysts

1990 ◽  
Vol 86 (4) ◽  
pp. 739 ◽  
Author(s):  
Giovanni Carturan ◽  
Stefano Enzo ◽  
Renzo Ganzerla ◽  
Maurizio Lenarda ◽  
Roberto Zanoni
Keyword(s):  
Solid State ◽  
Nickel Catalysts ◽  
State Structure ◽  
Solid State Structure
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