Journal
JOURNAL OF MOLECULAR MODELING
Volume 18, Issue 8, Pages 3743-3750Publisher
SPRINGER
DOI: 10.1007/s00894-012-1375-6
Keywords
Cucurbit[n]uril; Rhodamine B; KRS; H-1 NMR; Density functional
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Funding
- University Grants Commission (UGC), New Delhi, India [F34-370/2008(SR)]
- UGC
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The binding of the laser dyes rhodamine B (RhB) and sulforhodamine B (kiton red S or KRS) to a cucurbit[7]uril (CB[7]) 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 center dot center dot center dot O interactions with portals, while the remaining noninteracting diethylamino group resides outside the cavity. The H-1 NMR chemical shifts derived using the gauge-independent atomic orbital method are consistent with those observed in experiments.
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