Selective replacement of organosilicon units in the cluster [(PhSi)4S6] with coinage metal complex fragments

2021 ◽  
Vol 57 (79) ◽  
pp. 10254-10257
Author(s):  
Simon Nier ◽  
Sven Ringelband ◽  
Stefanie Dehnen
Keyword(s):  
Optical Properties ◽  
Metal Complex ◽  
Coinage Metal

Clusters [(Et3PAg)3(PhSi)3S6] and [(Me3PCu)(PhSi)3S6]2+ yield from selective replacement of one {SiPh} group in [(PhSi)4S6] by coinage metal complex fragments, which affects the optical properties.

Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II)

2009 ◽  
Vol 79-82 ◽  
pp. 2207-2210
Author(s):  
Rui Ting Xue ◽  
Shou Gang Chen ◽  
Guan Hui Gao ◽  
Yan Sheng Yin
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Metal Complex ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Structure Study ◽  
Molecular Orbitals ◽  
Mulliken Charge ◽  
Frontier Molecular Orbitals ◽  
Potential Applications

The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ level, and the frontier molecular orbitals, natural bond orbitals, nonlinear optical properties and Mülliken charge population of the optimized complex were exploited and analyzed. The calculated results show that the complex has stable structure and it keeps some potential applications in optic materials field.

Keep it tight: a crucial role of bridging phosphine ligands in the design and optical properties of multinuclear coinage metal complexes

2021 ◽  
Author(s):  
Aleksandra V. Paderina ◽  
Igor O Koshevoy ◽  
Elena V. Grachova
Keyword(s):  
Optical Properties ◽  
Metal Complexes ◽  
Crucial Role ◽  
Phosphine Ligands ◽  
Bridging Ligands ◽  
Coinage Metal ◽  
Metal Interactions ◽  
Metal Metal ◽  
State 1

The copper subgroup metal ions in the oxidation state +1 are classical candidates for the aggregation via non-covalent metal–metal interactions, which are supported by a number of the bridging ligands....

Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Macarena Rojas-Poblete ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Structural And Optical Properties ◽  
Coinage Metal ◽  
Au Clusters ◽  
Relativistic Dft ◽  
Nanoscale Range

Ultrasmall ligand-protected clusters prototypical species to evaluate the variation at the bottom of the nanoscale range. Here we explored the ultrasmall gold-phosphine M13(dppe)6 cluster, as a prototypical framework to gain...

scholarly journals Mechanical and optical properties of hybrid materials based on inorganic glass matrix and organic metal complex phosphors

2018 ◽  
Vol 1045 ◽  
pp. 012006
Author(s):  
I Ch Avetissov ◽  
O B Petrova ◽  
M O Anurova ◽  
A V Khomyakov ◽  
A A Akkuzina ◽  
...  
Keyword(s):  
Optical Properties ◽  
Metal Complex ◽  
Hybrid Materials ◽  
Glass Matrix ◽  
Inorganic Glass ◽  
Organic Metal

A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties

2017 ◽  
Vol 139 (40) ◽  
pp. 14045-14048 ◽  
Author(s):  
Alexander M. Polgar ◽  
Florian Weigend ◽  
Angel Zhang ◽  
Martin J. Stillman ◽  
John F. Corrigan
Keyword(s):  
Optical Properties ◽  
Coinage Metal ◽  
Metal Chalcogenide ◽  
Tunable Optical Properties

scholarly journals Investigation of Electronic and Optical Properties of Novel Oxychalcogenides by Density Functional Theory

2020 ◽  
Vol 62 (1) ◽  
pp. 120-129
Author(s):  
S. Moufok ◽  
B. Amrani
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Structural Parameters ◽  
Rapid Development ◽  
Functional Theory ◽  
Coinage Metal ◽  
Theoretical Support ◽  
New Material ◽  
Bandgap Semiconductors

AbstractThe search for a new material with unparalleled properties has attracted the interest of the scientific community due to rapid development of technology and it can be very inspiring to the future experiments. In this paper, electronic structure and optical properties of the new rare earth coinage-metal chalconegides YCuChO (Ch=S, Se, Te) are investigated in detail using state-of-the art density functional theory (DFT). Both the GGA-PBEsol and TB-mBJ functionals were used to describe the exchange-correlation interactions. These compounds are novel and have not been synthesized before. The optimized structural parameters, viz., lattice parameters and atomic position coordinates, are predicted. The analyses of the electronic properties indicate that the studied compounds are wide direct bandgap semiconductors. The calculated bandgaps varying from 1.69 eV (for the Te compound) to 2.5 eV (for the S compound) with the mBJ approach. Moreover, the optical properties of these compounds were comprehensively studied and discussed in terms of the dielectric function and loss function. The results provide theoretical support for the exploration of YCuChO (Ch=S, Se, Te) materials in potential optoelectronic applications.

Synthesis, Crystal Structure, and Second-Order Nonlinear Optical Properties of a New Bis(salicylaldiminato)nickel(II) Metal Complex

1999 ◽  
Vol 11 (4) ◽  
pp. 995-1002 ◽  
Author(s):  
Frédéric Averseng ◽  
Pascal G. Lacroix ◽  
Isabelle Malfant ◽  
Géraldine Lenoble ◽  
Patrick Cassoux ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Metal Complex ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties
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