Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

2008 ◽  
Vol 112 (36) ◽  
pp. 8423-8429 ◽  
Author(s):  
Hitoshi Fukui ◽  
Ryohei Kishi ◽  
Takuya Minami ◽  
Hiroshi Nagai ◽  
Hideaki Takahashi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Square Planar

Dynamic behaviour attributed to chiral carbohydrate substituents of N-heterocyclic carbene ligands in square planar nickel complexes

2011 ◽  
Vol 40 (25) ◽  
pp. 6778 ◽  
Author(s):  
Teppei Shibata ◽  
Satoru Ito ◽  
Matsumi Doe ◽  
Rika Tanaka ◽  
Hideki Hashimoto ◽  
...  
Keyword(s):  
Dynamic Behaviour ◽  
Nickel Complexes ◽  
Carbene Ligands ◽  
Square Planar

Übergangsmetallkomplexe mit Schwefelliganden, LXXVI Redox- und Additionsreaktionen von Nickelkomplexen mehrzähniger Thioether-Thiolat-Liganden. Röntgenstrukturanalysen von (NMe4)2[Ni(′S2′)2] und [Ni(′S4 – C3′)(PMe3)] / Transition Metal Complexes with Sulfur Ligands, LXXVI Redox and Addition Reactions of Nickel Complexes with Multidentate Thioether-Thiolato Ligands. X-Ray Structure Determinations of (NMe4)2[Ni(′S2′)2] and [Ni(′S4–C3′)(PMe3)]

1991 ◽  
Vol 46 (12) ◽  
pp. 1601-1608 ◽  
Author(s):  
Dieter Sellmann ◽  
Stefan Fünfgelder ◽  
Falk Knoch ◽  
Matthias Moll
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Structure Analysis ◽  
Transition Metal Complexes ◽  
Nickel Complexes ◽  
Addition Reactions ◽  
Coordination Geometry ◽  
X Ray ◽  
Square Planar ◽  
Structure Determinations

In order to elucidate specific properties of nickel sulfur complexes, redox and addition-elimination reactions of [Ni(′OS4')]2, [Ni(′NHS4')]2, [Ni(′S5')], [Ni('S4—C5')], and [Ni('S4—C3')] were investigated ('OS4′ 2' = 2,2'-bis(2-mercaptophenylthio)diethylether(2—), 'NHS4'2- = 2,2'-bis(2-mercaptophenylthio)diethylamine(2—), 'S5'2- = 2,2'-bis(2-mercaptophenylthio)diethylsulfide(2—), 'S4-C5'2- = 1,5-bis(2-mercaptophenylthio)pentane(2—), 'S4—C3'2- = 1,3-bis(2-mercaptophenylthio)propane(2—)).Cyclovoltammetry proves the complexes to be redox inactive between —1.4 and +0.8 V vs. NHE. Above +0.8 V the complexes are irreversibly oxidized, below —1,4 V desalkylation takes place and [Ni(′S,′)2]2- is formed. An X-ray structure analysis was carried out of (NMe4)2[Ni(′S2')2], which shows a planar anion with the Ni center in a nearly perfect square planar coordination. Distances and angles are practically identical to those in the [Ni(′S2')2-] monoanion.The complexes coordinate only phosphines as coligands, but thioether donors simultaneously decoordinate and, dependant of reaction temperature, mono- or trisphosphine complexes are formed. [Ni(′S4—C3')(PMe3)] was characterized by X-ray structure analysis and exhibits a square pyramidal coordination geometry.

Acrylate Formation from CO2 and Ethylene Mediated by Nickel Complexes: A Theoretical Study

2014 ◽  
Vol 33 (14) ◽  
pp. 3657-3668 ◽  
Author(s):  
Philipp N. Plessow ◽  
Ansgar Schäfer ◽  
Michael Limbach ◽  
Peter Hofmann
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes

scholarly journals Capturing a Square Planar Gold(III) Complex Inside a Platinum Nanocage: A Combined Experimental and Theoretical Study

2019 ◽  
Vol 58 (5) ◽  
pp. 3189-3195 ◽  
Author(s):  
Emmanuel Puig ◽  
Christophe Desmarets ◽  
Geoffrey Gontard ◽  
Marie Noelle Rager ◽  
Andrew L. Cooksy ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Square Planar

Nickel complexes of ligands derived from (o-hydroxyphenyl) dichalcogenide: delocalised redox states of nickel and o-chalcogenophenolate ligands

2019 ◽  
Vol 48 (46) ◽  
pp. 17355-17363 ◽  
Author(s):  
Sridhar Banerjee ◽  
Debobrata Sheet ◽  
Subhash Sarkar ◽  
Partha Halder ◽  
Tapan Kanti Paine
Keyword(s):  
Metal Ion ◽  
Nickel Complexes ◽  
Redox States ◽  
Square Planar

The monoanionic square planar S = 1/2 nickel complexes of dianionic o-chalcogenophenolate ligands display delocalised redox states of the metal ion and ligands.

Synthesis and Photophysical Study of Divalent Complexes of Chelating Schiff Base

2020 ◽  
Vol 1 (01) ◽  
pp. 5-16
Author(s):  
Alaa A. Rashad ◽  
Farah Muaiad ◽  
Ahmed Ahmed ◽  
EkhlasA. Salman ◽  
Evon Akram
Keyword(s):  
Schiff Base ◽  
Surface Morphology ◽  
Theoretical Study ◽  
Energy Gap ◽  
Photophysical Properties ◽  
Schiff Base Complex ◽  
Tetrahedral Geometry ◽  
Force Microscopy ◽  
Atomic Force ◽  
Square Planar

 Background: Schiff base compounds derivative from1,2,4-triazole, and their transition metal complexes play an essential role in coordination and bioinorganic chemistry due to biological and industrial applications. Objective: The work aims to prepare and characterize of 1, 2, 4-triazole Schiff base and its complexes with a theoretical study using  PM3 calculation and HyperChem program, photophysical properties, and surface morphology for these complexes. Methods: 1, 2, 4-triazole Schiff base prepared by condensation reaction between  4-Amino-3-mercapto-5-phenyl-4H-1,2,4-triazole and 2-hydroxy-1-naphthaldehyde, then Schiff base reacted with Co2+, Ni2+,  and Cu2+ ions,   the synthesized 1, 2, 4-triazole Schiff base, and its complexes were characterized by infrared spectra, magnetic susceptibility, conductivity measurements, photophysical properties, and surface morphology measured by atomic force microscopy. The practical results were reinforced with a theoretical study for these Schiff base complexes. Then the proposed structures of the prepared complexes. Results: 1, 2, 4-triazole Schiff base act as a chelate ligand. The coordination has occurred through the oxygen of the phenolic group O-H and the nitrogen of the imine group N=C of Schiff base with divalent metal ions. Cobalt complex has a tetrahedral geometry, while the nickel and copper complexes have square planar geometries. The stability of all compounds was studied by calculating the energy gap by diffuse reflectance spectroscopy and theoretical calculations. Copper Schiff base is a more stable complex due to the lower value of the energy gap, and the copper Schiff base complex is more semiconductivity than the other complexes. Surface morphology, properties of chelating  Schiff base ligand and its complexes measured by atomic force microscopy, cobalt Schiff base complex is higher roughness. The bond length of (-C=N-), (-C-O-),(M-O), and (M-N)  are affected in the coordination with metal ions, the bond length of the square planar geometry more affected than tetrahedral geometry. Conclusion: All compounds were prepared successfully, characterized, and photophysical properties were studied.  

Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

2011 ◽  
Vol 115 (6) ◽  
pp. 1117-1124 ◽  
Author(s):  
Hitoshi Fukui ◽  
Yasuteru Shigeta ◽  
Masayoshi Nakano ◽  
Takashi Kubo ◽  
Kenji Kamada ◽  
...  
Keyword(s):  
Nickel Complexes ◽  
Open Shell ◽  
Square Planar
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