Coumarinyl azoimidazolyl complexes of osmium(II) hydridocarbonyls: spectroscopic and structural characterization, oxidation catalysis, photovoltaic effect and density functional theory computation

2016 ◽  
Vol 30 (5) ◽  
pp. 323-334 ◽  
Author(s):  
Papia Datta ◽  
Dibakar Sardar ◽  
Uttam Panda ◽  
Ajanta Halder ◽  
Nabin Baran Manik ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Density Functional ◽  
Photovoltaic Effect ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Density Functional Theory Computation

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

Design and structural characterization of the all-metal aromatic sandwich species [Bi3Au3Bi3]3−: insight from density functional theory

2017 ◽  
Vol 41 (6) ◽  
pp. 2321-2327 ◽  
Author(s):  
Li-Hong Tang ◽  
Ting-Ting Zhu ◽  
Ping Ning ◽  
Kai Li ◽  
Shuang-You Bao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Structure

The [Bi3Au3Bi3]3− species, with hollow features, has a unique all-metal sandwich aromatic structure.

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