Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations |
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Authors: | Jayshree K Khedkar Krishna K Jagtap Rahul V Pinjari Alok Kumar Ray Shridhar P Gejji |
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Institution: | Department of Chemistry, University of Pune, Pune, 411 007, India. |
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Abstract: | The binding of the laser dyes rhodamine B (RhB) and sulforhodamine B (kiton red S or KRS) to a cucurbit7]uril (CB7]) host has been investigated using density functional theory. Both guests (RhB and KRS) contain two N,N-diethylamino groups on a xanthene core. The lowest-energy structure of these host-guest complexes has one of the N,N-diethylamino groups encapsulated within the host cavity, that engenders C-H···O interactions with portals, while the remaining noninteracting diethylamino group resides outside the cavity. The (1)H NMR chemical shifts derived using the gauge-independent atomic orbital method are consistent with those observed in experiments. |
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