Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8

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Science  13 Jun 1997:
Vol. 276, Issue 5319, pp. 1678-1681
DOI: 10.1126/science.276.5319.1678

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Resonant two-photon ionization, ultraviolet hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology of two conformers of the benzene-(water)8 cluster. In both clusters, the eight water molecules form a hydrogen-bonded cube to which benzene is surface-attached. Comparison of the RIDIR spectra with density functional theory calculations is used to assign the two (water)8 structures in benzene-(water)8 as cubic octamers of D 2 d andS 4 symmetry, which differ in the configuration of the hydrogen bonds within the cube. OH stretch vibrational fundamentals near 3550 wave numbers provide unique spectral signatures for these “molecular ice cubes.”

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