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- W2024000003 abstract "In conventional urea inclusion compounds, the urea molecules form a crystalline solid host structure (space group P6122 or P6522) within which there are linear, parallel tunnels. The walls of these tunnels are formed by a spiral arrangement of urea molecules; appropriate guest molecules may be located within these tunnels. In order to investigate the extent and nature of the chiral recognition between the chiral urea tunnel structure and chiral guest molecules, computational investigations of host–guest interaction in 2-bromoalkane/urea inclusion compounds have been carried out. As the 2-bromoalkane/urea inclusion compounds have an incommensurate relationship between the periodicities of the host and guest structures along the tunnel axis, it is important to consider the way in which the chiral recognition varies as a function of the position of the 2-bromoalkane guest molecule along the tunnel. All 2-bromoalkanes from 2-bromoheptane to 2-bromohexadecane were studied; in each case, four different ‘types’ of 2-bromoalkane guest molecule were considered, representing the R and S enantiomers, both for the conformation with the Br atom trans (CH3 group gauche) and for the conformation with the Br atom gauche (CH3 group trans)." @default.
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- W2024000003 date "1998-01-01" @default.
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- W2024000003 title "Computational investigation of host–guest chiral recognition in incommensurate 2-bromoalkane/urea inclusion compounds" @default.
- W2024000003 doi "https://doi.org/10.1039/a801597j" @default.
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