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<p>DFT study for radical capture by mitochondria oxidotoxin protective ionic and non-ionic amphiphilic α-phenyl-N-<em>t</em>-butyl nitrone derivatives</p>

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Title Statement <p>DFT study for radical capture by mitochondria oxidotoxin protective ionic and non-ionic amphiphilic α-phenyl-N-<em>t</em>-butyl nitrone derivatives</p>
 
Added Entry - Uncontrolled Name Mandal, Sutapa ; Durgapur Government College
Acharjee, Nivedita ; Durgapur Government College
 
Uncontrolled Index Term Theoretical and quantum Chemistry, Density Functional theory
Theoretical chemistry; Density functional calculations; Interaction energy; Transition state; Radical capture; Activation energy; Nitrones
 
Summary, etc. <p>DFT analysis for radical capture by a series of biologically active amphiphilic α-phenyl-N-<em>t</em>-butyl nitrone derivatives has been reported in the present study. A detailed analysis of global and local reactivity descriptors has been presented from both natural and electrostatic based charges. Reactivities of the investigated nitrones for radical capture have been compared by interaction energy calculations derived from a perturbative orbital independent theoretical model. The transition states for radical attacks have been located and the activation barriers for radical capture are calculated. The <em>cis</em> attack is found to be energetically favored in each case. Finally, the hyperfine splitting constants have been computed and compared with the reported experimental findings.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-23 11:22:58
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/13095
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 56, ##issue.no## 1 (2017): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/13095/37912
http://op.niscair.res.in/index.php/IJCA/article/download/13095/37915
http://op.niscair.res.in/index.php/IJCA/article/download/13095/37963
 
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