Quantitative structure-activity relationship models for predicting singlet oxygen reaction rate constants of dissociating organic compounds

2020 ◽  
Vol 735 ◽  
pp. 139498
Author(s):  
Tiantian Li ◽  
Yu Huang ◽  
Gaoliang Wei ◽  
Ya-nan Zhang ◽  
Yuanhui Zhao ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Organic Compounds ◽  
Rate Constants ◽  
Reaction Rate ◽  
Quantitative Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Reaction Rate Constants ◽  
Structure Activity ◽  
Singlet Oxygen Reaction

QSAR modeling for reaction rate constants of eaq− with diverse organic compounds in water

2020 ◽  
Vol 6 (7) ◽  
pp. 1931-1938
Author(s):  
Shanshan Zheng ◽  
Chao Li ◽  
Gaoliang Wei
Keyword(s):  
Organic Compounds ◽  
Reaction Rate ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Quantitative Structure ◽  
Qsar Modeling ◽  
Reaction Rate Constants ◽  
Structure Activity ◽  
Qsar Models ◽  
The Impact

Two quantitative structure–activity relationship (QSAR) models to predict keaq− of diverse organic compounds were developed and the impact of molecular structural features on eaq− reactivity was investigated.

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