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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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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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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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Other Papers In This Journal:

  1. Structures and energies of the radicals and anions generated from chlorpyrifos
  2. Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease
  3. The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures
  4. Computational design of a lipase for catalysis of the Diels-Alder reaction
  5. Evolutionary trace analysis of ionotropic glutamate receptor sequences and modeling the interactions of agonists with different NMDA receptor subunits
  6. Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution
  7. Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids
  8. The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites
  9. Homology modeling
  10. Cellular interaction through LewisX cluster: theoretical studies
  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
  14. Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study
  15. Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations
  16. Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking
  17. Improving the hydrogen storage properties of metal-organic framework by functionalization

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