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.

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

Solvent effects on the thermochemistry of free-radical reactions

1989 ◽  
Vol 111 (9) ◽  
pp. 3311-3314 ◽  
Author(s):  
J. M. Kanabus-Kaminska ◽  
B. C. Gilbert ◽  
D. Griller
Keyword(s):  
Free Radical ◽  
Solvent Effects ◽  
Radical Reactions ◽  
Free Radical Reactions

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.

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.

Intramolecular Aromatic 1,5-Hydrogen Transfer in Free Radical Reactions III. Reactivity of Diaryl Ketones, Ethers, Thioethers, Sulfoxydes, and Sulfones. An Experimental and Theoretical Study

2003 ◽  
Vol 5 (8) ◽  
pp. 1175-1178 ◽  
Author(s):  
Sandor Karady ◽  
Jordan M. Cummins ◽  
J. J. Dannenberg ◽  
Emma del Rio ◽  
Peter G. Dormer ◽  
...  
Keyword(s):  
Free Radical ◽  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Radical Reactions ◽  
Free Radical Reactions

ChemInform Abstract: Solvent Effects on the Thermochemistry of Free-Radical Reactions.

ChemInform ◽  
1989 ◽  
Vol 20 (32) ◽  
Author(s):  
J. M. KANABUS-KAMINSKA ◽  
B. C. GILBERT ◽  
D. GRILLER
Keyword(s):  
Free Radical ◽  
Solvent Effects ◽  
Radical Reactions ◽  
Free Radical Reactions
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