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  • Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations.

Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations.

Journal of molecular modeling (2012-03-07)
Jayshree K Khedkar, Krishna K Jagtap, Rahul V Pinjari, Alok Kumar Ray, Shridhar P Gejji
초록

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···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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제품 설명

Sigma-Aldrich
Sulforhodamine B, Dye content 75 %
Sigma-Aldrich
Sulforhodamine B, acid form, laser grade, Dye content 95 %
Sigma-Aldrich
Sulforhodamine B sodium salt, Technical grade
Sigma-Aldrich
Sulforhodamine B sodium salt, powder, BioReagent, suitable for cell culture