Molecular ruthenium water oxidation catalysts carrying non-innocent ligands: mechanistic insight through structure–activity relationships and quantum chemical calculations

2016 ◽  
Vol 6 (5) ◽  
pp. 1306-1319 ◽  
Author(s):  
Markus D. Kärkäs ◽  
Rong-Zhen Liao ◽  
Tanja M. Laine ◽  
Torbjörn Åkermark ◽  
Shams Ghanem ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Water Oxidation ◽  
Quantum Chemical ◽  
Oxidation Catalysis ◽  
Oxidation Catalysts ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Mechanistic Insight ◽  
Insight Into

Herein is highlighted how structure–activity relationships can be used to provide mechanistic insight into H2O oxidation catalysis.

A Quantum Chemical Study of "Light-Dependent Herbicides"

1993 ◽  
Vol 48 (3-4) ◽  
pp. 345-349 ◽  
Author(s):  
T. Akagi ◽  
N. Sakashita
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Similarity ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Structural Features ◽  
Molecular Field ◽  
Structure Activity Relationships ◽  
Structure Activity

Common structural features were investigated for “light-dependent herbicides” (LDH s, also called peroxidizing or photobleaching herbicides). Quantum chemical calculations of 143 herbicidal compounds revealed that LUMO levels of LDH s were similar and strikingly low. Using the LUMO position as an anchor, presumably known structure-activity relationships could be explained. Overall molecular similarity between oxyfluorfen and chlorophthalim was examined by molecular field fitting. The result supported LUMO position correspondence.

scholarly journals Mechanisms of Photoisomerization and Water Oxidation Catalysis of Ruthenium(II) Aquo Complexes

2021 ◽  
Author(s):  
Yuta Tsubonouchi ◽  
Eman A. Mohamed ◽  
Zaki N. Zahran ◽  
Masayuki Yagi
Keyword(s):  
Physicochemical Properties ◽  
Water Oxidation ◽  
Recent Progress ◽  
Artificial Photosynthesis ◽  
Ruthenium Complexes ◽  
Oxidation Catalysis ◽  
Oxidation Catalysts ◽  
Water Oxidation Catalysis ◽  
Molecular Catalysts ◽  
Insight Into

Polypyridyl ruthenium(II) complexes have been widely researched as promising functional molecules. We have found unique photoisomerization reactions of polypyridyl ruthenium(II) aquo complexes. Recently we have attempted to provide insight into the mechanism of the photoisomerization of the complexes and distinguish between the distal−/proximal-isomers in their physicochemical properties and functions. Moreover, polypyridyl ruthenium(II) aquo complexes have been intensively studied as active water oxidation catalysts (WOCs) which are indispensable for artificial photosynthesis. The catalytic aspect and mechanism of water oxidation by the distal-/proximal-isomers of polypyridyl ruthenium(II) aquo complexes have been investigated to provide the guided thought to develop more efficient molecular catalysts for water oxidation. The recent progress on the photoisomerization and water oxidation of polypyridyl ruthenium(II) aquo complexes in our group are reviewed to understand the properties and functions of ruthenium complexes.

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 Water oxidation catalysis with ligand substituted Ru–bpp type complexes

2016 ◽  
Vol 6 (13) ◽  
pp. 5088-5101 ◽  
Author(s):  
Stephan Roeser ◽  
Fernando Bozoglian ◽  
Craig J. Richmond ◽  
Aaron B. League ◽  
Mehmed Z. Ertem ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalysis ◽  
Oxidation Catalysts ◽  
Electronic Effects ◽  
Water Oxidation Catalysis

The influence of electronic effects over Ru–bpp water oxidation catalysts.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

Sign in / Sign up

Export Citation Format

Share Document