A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder

@article{Springer2016AZI,
  title={A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder},
  author={Sergej Springer and Igor A Baburin and Thea Heinemeyer and Jan Gerrit Schiffmann and Leo van W{\"u}llen and Stefano Leoni and Michael Wiebcke},
  journal={CrystEngComm},
  year={2016},
  volume={18},
  pages={2477-2489}
}
We show via structural considerations and DFT calculations that for a zeolitic imidazolate framework (ZIF) with sodalite (SOD) topology, [Zn(dcim)2]-SOD (dcim = 4,5-dichloroimidazolate), structural models of an infinite number of hypothetical conformational polymorphs with distinct linker orientations can be generated, which can be interconverted most likely only via reconstructive structural transitions. The relative total energies suggest that some of those polymorphs might be synthetically… Expand
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