Xiao-ran Zhao, Xue Pang, Xiao-qing Yan, Wei-jun Jin. Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 172-180. doi: 10.1063/1674-0068/26/02/172-180
Citation: Xiao-ran Zhao, Xue Pang, Xiao-qing Yan, Wei-jun Jin. Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 172-180. doi: 10.1063/1674-0068/26/02/172-180

Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)

doi: 10.1063/1674-0068/26/02/172-180
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20675009 and No.90922023) and the Research Fund for the Doctoral Program of Higher Education of China (No.273914).
  • Received Date: 2013-01-31
  • The halogen and hydrogen bonding complexes between 2,2,6,6-tetramethylpiperidine-noxyl and trihalomethanes (CHX3, X=Cl, Br, I) are simulated by computational quantum chem-istry. The molecular electrostatic potentials, geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained. The results indicate that both halogen and hydrogen bonding interactions obey the order Cl
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Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)

doi: 10.1063/1674-0068/26/02/172-180
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20675009 and No.90922023) and the Research Fund for the Doctoral Program of Higher Education of China (No.273914).

Abstract: The halogen and hydrogen bonding complexes between 2,2,6,6-tetramethylpiperidine-noxyl and trihalomethanes (CHX3, X=Cl, Br, I) are simulated by computational quantum chem-istry. The molecular electrostatic potentials, geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained. The results indicate that both halogen and hydrogen bonding interactions obey the order Cl

Xiao-ran Zhao, Xue Pang, Xiao-qing Yan, Wei-jun Jin. Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 172-180. doi: 10.1063/1674-0068/26/02/172-180
Citation: Xiao-ran Zhao, Xue Pang, Xiao-qing Yan, Wei-jun Jin. Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)[J]. Chinese Journal of Chemical Physics , 2013, 26(2): 172-180. doi: 10.1063/1674-0068/26/02/172-180

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