scholarly journals Structure activity investigation, CT complex analysis and spectroscopic investigation on antibiotic drug; Sulfamethoxazole using quantum chemical calculations

2021 ◽  
pp. 100031
Author(s):  
A. Sathya ◽  
S. Ramalingam ◽  
P.B. Nagabalasubramaniyan ◽  
J. Karpagam
Keyword(s):  
Quantum Chemical Calculations ◽  
Spectroscopic Investigation ◽  
Quantum Chemical ◽  
Complex Analysis ◽  
Structure Activity ◽  
Antibiotic Drug ◽  
Ct Complex

Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations

2011 ◽  
Vol 134 (17) ◽  
pp. 174312 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Juan Carlos López ◽  
José Luis Alonso ◽  
Agostino Baldacci ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Quantum Chemical Calculations ◽  
Spectroscopic Investigation ◽  
Quantum Chemical ◽  
Submillimeter Wave

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.

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