Ethylene oligomerization studies by nickel(ii) complexes chelated by (amino)pyridine ligands: experimental and density functional theory studies

2016 ◽  
Vol 45 (8) ◽  
pp. 3407-3416 ◽  
Author(s):  
George S. Nyamato ◽  
Stephen O. Ojwach ◽  
Matthew P. Akerman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ethylene Oligomerization ◽  
Functional Theory ◽  
Pyridine Ligands

Activation of (amino)pyridine nickel(ii) complexes 1–4 with either EtAlCl2 or methylaluminoxane (MAO), produced active ethylene oligomerization catalysts to afford mostly butenes and hexenes and octenes as minor products.

Electronic Structures and Spectral Properties of the Optoelectronic Material Rhenium (I) Tricarbonyl Complexes Containing Spiro[Dipyridine-Fluorene]-Type Ligands

2012 ◽  
Vol 602-604 ◽  
pp. 866-869
Author(s):  
Hong Ying Xia ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Absorption Band ◽  
Electronic Structures ◽  
Spectral Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Pyridine Ligands ◽  
Dependent Density

A rhenium (I) complex containing the new spriodipyridine-type ligand, spiro[cyclopenta[1,2-b:5,4-b']dipyridine-5,9'-fluorene], was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The HOMO is  character, while the LUMO is π* orbitals of the pyridine ligands. The lowest lying absorption band of the complexes has the HOMO-2 → LUMO transition configurations resulting in the MLCT/LLCT characters

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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