Dispersion dominated halogen-π interactions: energies and locations of minima.

@article{Wallnoefer2010DispersionDH,
  title={Dispersion dominated halogen-π interactions: energies and locations of minima.},
  author={Hannes G. Wallnoefer and Thomas Fox and Klaus R. Liedl and Christofer S. Tautermann},
  journal={Physical chemistry chemical physics : PCCP},
  year={2010},
  volume={12 45},
  pages={
          14941-9
        }
}
The interactions of halogen atoms with aromatic π-systems can be crucial for structural stability and ligand binding. However, many aspects of the nature and energetics of these interactions remain elusive. Therefore, we designed model systems mimicking the T-shaped complex of chloro- and bromobenzene with tyrosine as found, e.g., in serine protease-inhibitor complexes. Three dimensional potential energy surfaces (3D-PES) were calculated at a high level of theory, up to CCSD(T). On these 3D-PES… CONTINUE READING
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Müller-Dethlefs, in Non-Covalent Interactions

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