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.

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.

Understanding Am3+/Cm3+ separation with H4TPAEN and its hydrophilic derivatives: a quantum chemical study

2018 ◽  
Vol 20 (20) ◽  
pp. 14031-14039 ◽  
Author(s):  
Pin-Wen Huang ◽  
Cong-Zhi Wang ◽  
Qun-Yan Wu ◽  
Jian-Hui Lan ◽  
Gang Song ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Back Extraction ◽  
Extraction And Separation

Quantum chemical calculations have been used to help understand the back-extraction and separation of Am3+/Cm3+ with H4TPAEN and its two hydrophilic derivatives.

Sigmatropic proton shifts: a quantum chemical study

2017 ◽  
Vol 15 (35) ◽  
pp. 7439-7446 ◽  
Author(s):  
Yi Wang ◽  
Zhi-Xiang Yu
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Conjugated Systems

Insights into [1,j] sigmatropic proton shifts in polyenyl anions and related conjugated systems have been revealed by quantum chemical calculations.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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