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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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DOI

10.1007/1-4020-4408-9_54

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0948-5023

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Structures and energies of the radicals and anions

Authors: Yi Zhang ChangZhong Liu XiaoJun Li ZiLiang Wang HaiTang Zhang ZhiGuo Miao
Publish Date: 2010/02/10
Volume: 16, Issue: 8, Pages: 1369-1376
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Abstract

The radicals and anions generated from chlorpyrifos by removing a hydrogen atom have been investigated using the hybrid density functional B3PW91 method The results show that all the radicals have been classified as three groups and their stability order is methylene radical 1 3 5 and 7 methyl radical 9 11 and 13 ring 15 the anions have the relative energetic order methyl methylene ring Moreover some decomposition reactions are also reported The large HOMOLUMO gaps indicate that both radicals and anions are predicted to be highkinetic stable molecules We also find that radicals 9 11 and 13 have the highest AEAs and anions 2 4 and 6 have higher VDEs Additionally natural population analysis charges show that there is the lowest Δq 014 for the C7 and C9 atoms We hope that our theoretical results may provide a reference for further experiment and practical application

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