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
- Received Date: 2013-01-31
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Key words:
- Halogen bonding, Hydrogen bonding, Theoretical study, Nitroxide radical, Natural bond orbital
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
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 |