scholarly journals A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors

2020 ◽  
Vol 85 (9) ◽  
pp. 1163-1174
Author(s):  
Luis Mendoza-Huizar ◽  
Clara Rios-Reyes ◽  
Hector Zuñiga-Trejo
Keyword(s):  
Free Radical ◽  
Active Metabolite ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Radical Reactions ◽  
Carbonyl Groups ◽  
Free Radical Reactions ◽  
Local Descriptors ◽  
Isoxazole Ring ◽  
Global And Local

In this work, the chemical reactivity of isoxaflutole (ISOX) and diketonitrile (DKN) was analyzed at the X/6-311++G(2d,2p) (where X = = B3LYP, M06, M06L and ?B97XD) level of theory, in the gas and aqueous phases. The results indicate that DKN, the active metabolite of ISOX, is more stable than isoxaflutole in both phases. ISOX is susceptible to electrophilic and free radical reactions through the isoxazole ring; while the carbonyl group is attacked by nucleophiles. For DKN nucleophilic and free radical attacks are expected on the aromatic ring, while electrophilic attacks are favored on the oxygen atom of the carbonyl groups. The results suggest that the cleavage of the N?O bond in the isoxazole ring is possible through electrophilic and free radical attacks, while electrophilic and free radical attacks will favor substitutions on the carbonyl groups of DKN.

Topological aspects of chemical reactivity. Photochemical and free radical reactions

1985 ◽  
Vol 50 (3) ◽  
pp. 559-576 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Free Radical ◽  
Chemical Reactions ◽  
Chemical Reactivity ◽  
Photochemical Reactions ◽  
Radical Reactions ◽  
Free Radical Reactions ◽  
Alternative Procedures

Recently proposed method of the so called overlap determinant is extended in thus study to free radical and photochemical reactions. In comparison with existing alternative procedures the advantage of this generalised formalisms consists not only in its simplicity but above all in its universality allowing to analyse in a unified manner all types of chemical reactions.

Influence of the solvent on the transmission of polar effects in free radical reactions. A theoretical study

1988 ◽  
Vol 53 (11) ◽  
pp. 2714-2721 ◽  
Author(s):  
Robert Ponec ◽  
Milan Hájek
Keyword(s):  
Free Radical ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Theoretical Description ◽  
Radical Reactions ◽  
Combined Approach ◽  
Free Radical Reactions ◽  
General Methodology ◽  
Charge Model

The influence of the solvents on the transmission of polar effects in free radical reactions has been analysed theoretically by using the combined approach based on the incorporation of delocalizabilities as static indices of chemical reactivity into the framework of virtual charge model. The possibility of using this theoretical description as a general methodology of characterizing solvent effects is discussed.

The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions

CrystEngComm ◽  
2021 ◽  
Vol 23 (16) ◽  
pp. 3006-3014
Author(s):  
Wen Qian
Keyword(s):  
Free Radical ◽  
Coupling Effect ◽  
Molecular System ◽  
Thermal Sensitivity ◽  
Radical Reactions ◽  
Initial Reaction ◽  
Interfacial Interactions ◽  
Free Radical Reactions ◽  
Molecular Systems ◽  
Reactive Molecular Dynamics

A strategy combining classic and reactive molecular dynamics is applied to find the coupling effect of interfacial interactions and free radical reactions during the initial thermal decomposition of fluoropolymer-containing molecular systems.

Further studies on free-radical pathology in the major central nervous system disorders: effect of very high doses of methylprednisolone on the functional outcome, morphology, and chemistry of experimental spinal cord impact injury

1982 ◽  
Vol 60 (11) ◽  
pp. 1415-1424 ◽  
Author(s):  
H. B. Demopoulos ◽  
E. S. Flamm ◽  
M. L. Seligman ◽  
D. D. Pietronigro ◽  
J. Tomasula ◽  
...  
Keyword(s):  
Spinal Cord ◽  
Central Nervous System ◽  
Nervous System ◽  
Free Radical ◽  
Tissue Injury ◽  
Functional Restoration ◽  
Radical Reactions ◽  
Free Radical Reactions ◽  
Cord Injury

The hypothesis that pathologic free-radical reactions are initiated and catalyzed in the major central nervous system (CNS) disorders has been further supported by the current acute spinal cord injury work that has demonstrated the appearance of specific, cholesterol free-radical oxidation products. The significance of these products is suggested by the fact that: (i) they increase with time after injury; (ii) their production is curtailed with a steroidal antioxidant; (iii) high antioxidant doses of the steroidal antioxidant which curtail the development of free-radical product prevent tissue degeneration and permit functional restoration. The role of pathologic free-radical reactions is also inferred from the loss of ascorbic acid, a principal CNS antioxidant, and of extractable cholesterol. These losses are also prevented by the steroidal antioxidant. This model system is among others in the CNS which offer distinctive opportunities to study, in vivo, the onset and progression of membrane damaging free-radical reactions within well-defined parameters of time, extent of tissue injury, correlation with changes in membrane enzymes, and correlation with readily measurable in vivo functions.

Solvent Effects on the Oxidative Free Radical Reactions of 2-Amino-1,4-naphthoquinones.

ChemInform ◽  
2005 ◽  
Vol 36 (14) ◽  
Author(s):  
Chao-Ming Tseng ◽  
Yi-Lung Wu ◽  
Che-Ping Chuang
Keyword(s):  
Free Radical ◽  
Solvent Effects ◽  
Radical Reactions ◽  
Free Radical Reactions

Simulation of dioxygen free radical reactions

1993 ◽  
Vol 21 (3) ◽  
pp. 256S-256S ◽  
Author(s):  
PEDRO MONIZ-BARRETO ◽  
DAVID A. FELL
Keyword(s):  
Free Radical ◽  
Radical Reactions ◽  
Free Radical Reactions
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