Density functional theory studies of β-substituent effect on conformational preference and anion binding ability of calix [ 4 ] pyrroles

@inproceedings{Wanga2006DensityFT,
  title={Density functional theory studies of β-substituent effect on conformational preference and anion binding ability of calix [ 4 ] pyrroles},
  author={Di-Fei Wanga and Yundong Wub},
  year={2006}
}
  • Di-Fei Wanga, Yundong Wub
  • Published 2006
Abstract The conformational features and anion-binding properties of a series of β-octasubstituted calix[4]pyrroles have been investigated by the BLYP method of density functional theory with the 6-31+G** basis set both in the gas phase and in CH2Cl2 solution. The calculations demonstrated that adjusting the electronic properties of β-substituents on the… CONTINUE READING