ICCAS OpenIR
Effect of oxygen net charge of free radical on the reactivity of peroxides
Zhang, XY; Cheng, JC; Guo, DW; Hou, YJ; Yang, XZ; Wu, ZW
2000-08-01
Source PublicationACTA POLYMERICA SINICA
ISSN1000-3304
Issue4Pages:476-481
AbstractIn order to explore structural specialty on reactivity of peroxides, the oxygen-oxygen bond dissociation energy,the oxygen net charges and the calibration charges of free radicals have been caculated via molecular mechanics and AM1 method for decades of organic peroxides. Multiple linear regression was performed for the calculated data with 10h-HLT, which is a kinetic parameter in literature. Results show that the oxygen-oxygen bond dissociation energies of the examined peroxides are not correlated with their 10h-HLT parameters. Since the thermal homolytical cleavage of the peroxide is a reversal process,it includes the decomposition of the parent peroxide and the recombination of the oxygen-centered free radicals. The interaction of the free radicals in the recombination was considered significant. Obtained results indicate that the electronic structure and the spatial topology of radicals mostly influence reactivity of the peroxides. The more the absolute of oxygen charge densities in the free radicals, the easier the dissociation of the parent peroxide, It was found that the oxygen net charge and the calibration charge of radicals play the key roles in characterization of the reactivity of the peroxides. In the same solvent the four factor linear regression is mostly obeyed between the 10h-HLTs of the parent peroxides and the two oxygen net charges and the two calibration charges for two free radicals. The 10h-HLT values have thus been predicted by using a correlation with the four factors.
KeywordOrganic Peroxides Am1 Bond Dissociation Energy 10h-hlt
Indexed BySCI
Language英语
WOS IDWOS:000089003100018
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75846
Collection中国科学院化学研究所
Corresponding AuthorZhang, XY
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, Polymer Phys Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhang, XY,Cheng, JC,Guo, DW,et al. Effect of oxygen net charge of free radical on the reactivity of peroxides[J]. ACTA POLYMERICA SINICA,2000(4):476-481.
APA Zhang, XY,Cheng, JC,Guo, DW,Hou, YJ,Yang, XZ,&Wu, ZW.(2000).Effect of oxygen net charge of free radical on the reactivity of peroxides.ACTA POLYMERICA SINICA(4),476-481.
MLA Zhang, XY,et al."Effect of oxygen net charge of free radical on the reactivity of peroxides".ACTA POLYMERICA SINICA .4(2000):476-481.
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