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000452549 1001_ $$0P:(DE-H253)PIP1086264$$aLi, Weixing$$b0
000452549 245__ $$aUnlocking the Water Trimer Loop: Isotpic Study of Benzophenone-$(H_{2}O)_{1-3}$ Clusters with Rotational Spectroscopy
000452549 260__ $$aWeinheim$$bWiley-VCH$$c2021
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000452549 520__ $$aExamined 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···p 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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000452549 7001_ $$0P:(DE-H253)PIP1083294$$aQuesada Moreno, Maria del Mar$$b1
000452549 7001_ $$0P:(DE-H253)PIP1027381$$aPinacho Morante, Pablo$$b2
000452549 7001_ $$0P:(DE-H253)PIP1013514$$aSchnell, Melanie$$b3$$eCorresponding author
000452549 773__ $$0PERI:(DE-600)2011836-3$$a10.1002/anie.202013899$$gVol. 60, no. 10, p. 5323 - 5330$$n10$$p5323 – 5330$$tAngewandte Chemie / International edition$$v60$$x0570-0833$$y2021
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