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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 generated from chlorpyrifos

Authors: Yi Zhang, Chang-Zhong Liu, Xiao-Jun Li, Zi-Liang Wang, Hai-Tang Zhang, Zhi-Guo 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 HOMO-LUMO gaps indicate that both radicals and anions are predicted to be high-kinetic 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 (0.14) 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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  1. Structures and energies of the radicals and anions generated from chlorpyrifos
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  11. DFT tests for group 8 transition metal carbonyl complexes
  12. Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment
  13. Electronic
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