An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

2018 ◽  
Vol 20 (26) ◽  
pp. 17781-17789 ◽  
Author(s):  
Xiao Wang ◽  
Ye Han ◽  
Xiaojie Song ◽  
Weihui Liu ◽  
Yinxi Jin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Experimental Methods ◽  
Complex Perovskite ◽  
Functional Theory ◽  
Insight Into

The doping of transition-metals can suppress the growth of the perovskite grain and decrease the TECs of the compounds. The mechanisms were studied using experimental methods and theoretical calculations.

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

2018 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Novendra Novendra ◽  
Zamirbek Akimbekov ◽  
Dayaker Gandrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Mechanochemical Synthesis ◽  
Thermodynamic Stability ◽  
Experimental Evaluation ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Calorimetric Measurements ◽  
And Calorimetry

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

Experimental methods in chemical engineering: Density functional theory— DFT

2021 ◽  
Author(s):  
Hasan Al‐Mahayni ◽  
Xiao Wang ◽  
Jean‐Philippe Harvey ◽  
Gregory S. Patience ◽  
Ali Seifitokaldani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Engineering ◽  
Experimental Methods ◽  
Functional Theory

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

scholarly journals A Free Aluminylene with Diverse σ-Donating and Doubly σ/π-Accepting Ligand Features for Transition Metals

2021 ◽  
Author(s):  
Xin Zhang ◽  
Liu Leo Liu
Keyword(s):  
Density Functional Theory ◽  
Coordination Chemistry ◽  
Transition Metals ◽  
Electronic Structures ◽  
Ligand Exchange ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Metal Centers ◽  
Coordination Behavior

We report herein the synthesis, characterization, and coordination chemistry of a free N-aluminylene, namely a carbazolylaluminylene 2b. This species is prepared via a reduction reaction of the corresponding carbazolyl aluminium diiodide. The coordination behavior of 2b towards transition metal centers (W, Cr) is shown to afford a series of novel aluminylene complexes 3-6 with diverse coordination modes. We demonstrate that the Al center in 2b can behave as: 1. a σ-donating and doubly π-accepting ligand; 2. a σ-donating, σ-accepting and π-accepting ligand; and 3. a σ-donating and doubly σ-accepting ligand. Additionally, we show ligand exchange at the aluminylene center providing access to the modulation of electronic properties of transition metals without changing the coordinated atoms. Investigations of 2b with IDippCuCl (IDipp = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) show an unprecedented aluminylene-alumanyl transformation leading to a rare terminal Cu-alumanyl complex 8. The electronic structures of such complexes and the mechanism of the aluminylene-alumanyl transformation are investigated through density functional theory (DFT) calculations.

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