Structure-activity relationships of some antimicrobial 5-substituted 2-(3-pyridyl) benzoxazoles using quantum-chemical calculations

1994 ◽  
Vol 110 (2) ◽  
pp. 109-115 ◽  
Author(s):  
Esin Şener ◽  
Hülya Turgut ◽  
Ismail Yalçin ◽  
İlkay Ören ◽  
Lemi Türker ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
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.

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.

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
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