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
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
WOS IDWOS:000089003100018
Citation statistics
Document Type期刊论文
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, XY]'s Articles
[Cheng, JC]'s Articles
[Guo, DW]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, XY]'s Articles
[Cheng, JC]'s Articles
[Guo, DW]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, XY]'s Articles
[Cheng, JC]'s Articles
[Guo, DW]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.