Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships

1993 ◽  
Vol 26 (11) ◽  
pp. 599-605 ◽  
Author(s):  
Christopher J. Cramer ◽  
George R. Famini ◽  
Alfred H. Lowrey
Keyword(s):  
Quantum Chemical ◽  
Chemical Properties ◽  
Solvatochromic Parameters ◽  
Structure Activity Relationships ◽  
Structure Activity

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.

Quantum-chemical Structure-Activity Relationships in carbamate insecticides

1995 ◽  
Vol 5 (4) ◽  
pp. 391-401 ◽  
Author(s):  
Juan S. Gomez-Jeria ◽  
Mario Ojeda-Vergara ◽  
Carlos Donoso-Espinoza
Keyword(s):  
Quantum Chemical ◽  
Chemical Structure ◽  
Structure Activity Relationships ◽  
Carbamate Insecticides ◽  
Structure Activity

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.

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