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Updated: Nov 26, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Unlocking the Water Trimer Loop: Isotopic Study of Benzophenone-(H2 O)1-3 Clusters with Rotational Spectroscopy
Weixing Li1, María Mar Quesada-Moreno1, Pablo Pinacho1
1Deutsches Elektronen-Synchrotron, Notkestrasse 85, 22607, Hamburg, Germany.
Abstract:
Examined here are the structures of complexes of benzophenone microsolvated with up to three water molecules by using broadband rotational spectroscopy and the cold conditions of a molecular jet. The analysis shows that the water molecules dock sideways on benzophenone for the water monomer and dimer moieties, and they move above one of the aromatic rings when the water cluster grows to the trimer. The rotational spectra shows that the water trimer moiety in the complex adopts an open-loop arrangement. Ab initio calculations face a dilemma of identifying the global minimum between the open loop and the closed loop, which is only solved when zero-point vibrational energy correction is applied. An OH⋅⋅⋅π bond and a Bürgi-Dunitz interaction between benzophenone and the water trimer are present in the cluster. This work shows the subtle balance between water-water and water-solute interactions when the solute molecule offers several different anchor sites for water molecules.
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