0000000001299959
AUTHOR
Mengling Wu
Confinement inside a Crystalline Sponge Induces Pyrrole To Form N−H⋅⋅⋅π Bonded Tetramers
Based on the DFT‐level calculated molecular volume (V mol ) of pyrrole and its liquid density, pyrrole manifests the highest liquid density coefficient LD c (defined as [V mol • density • 0.6023]/FW) value of 0.7. Normal liquids have LD c < 0.63. This very high LD c is due to the strong N‐H … π interactions in solution and hence pyrrole can be considered to be a pseudo‐crystalline liquid. When trapped inside the confined space of the crystalline sponge a reorientation of the N‐H … π interaction is observed leading to specific cyclic N‐H … π tetramers and N‐H … π dimers, verified by single crystal X‐ray crystallographic and computational methods. These tetramers are of the same size as four …
CCDC 2051585: Experimental Crystal Structure Determination
Related Article: Mengling Wu, Junle Zhang, Liangqian Yuan, Kari Rissanen, Fangfang Pan|2021|Chem.-Eur.J.|27|9814|doi:10.1002/chem.202100087
CCDC 2009942: Experimental Crystal Structure Determination
Related Article: Mengling Wu, Junle Zhang, Liangqian Yuan, Kari Rissanen, Fangfang Pan|2021|Chem.-Eur.J.|27|9814|doi:10.1002/chem.202100087
CCDC 2051584: Experimental Crystal Structure Determination
Related Article: Mengling Wu, Junle Zhang, Liangqian Yuan, Kari Rissanen, Fangfang Pan|2021|Chem.-Eur.J.|27|9814|doi:10.1002/chem.202100087