Solid State 13C NMR of 30-Crown-10 Ether and 30-Crown-10.4H2O

Buchanan, G. W.; Rastegar, Majid Faal

doi:10.1006/snmr.2001.0038

Cited by 5 publications

(1 citation statement)

References 11 publications

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“…3 Spectroscopic studies for host-guest complexes have been carried out mostly at room temperature by absorption, fluorescence, NMR, IR and Raman spectroscopy. [4][5][6][7] Since the energy scale of the non-covalent interaction in the complexes is comparable to the thermal energy, only averaged aspects of the host-guest complexes were examined in these studies. Matsuura et al measured Raman spectra of the 18-crown-6-water system at liquid nitrogen temperature.…”

Section: Introductionmentioning

confidence: 99%

Structure of hydrated clusters of dibenzo-18-crown-6-ether in a supersonic jet—encapsulation of water molecules in the crown cavity

Kusaka

Inokuchi

Ebata

2008

Phys. Chem. Chem. Phys.

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The structure of dibenzo-18-crown-6-ether (DB18C6) and its hydrated clusters has been investigated in a supersonic jet. Two conformers of bare DB18C6 and six hydrated clusters (DB18C6-(H(2)O)(n)) were identified by laser-induced fluorescence, fluorescence-detected UV-UV hole-burning and IR-UV double-resonance spectroscopy. The IR-UV double resonance spectra were compared with the IR spectra obtained by quantum chemical calculations at the B3LYP/6-31+G* level. The two conformers of bare DB18C6 are assigned to "boat" and "chair I" forms, respectively, among which the boat form is dominant. All the six DB18C6-(H(2)O)(n) clusters with n = 1-4 have a boat conformation in the DB18C6 part. The water molecules form a variety of hydration networks in the boat-DB18C6 cavity. In DB18C6-(H(2)O)(1), a water molecule forms the bidentate hydrogen bond with the O atoms adjacent to the benzene rings. In this cluster, the water molecule is preferentially hydrogen bonded from the bottom of boat-DB18C6. In the larger clusters, the hydration networks are developed on the basis of the DB18C6-(H(2)O)(1) cluster.

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