Journal Article

PUBDB-2020-04749

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Unlocking the Water Trimer Loop: Isotpic Study of Benzophenone-$(H_{2}O)_{1-3}$ Clusters with Rotational Spectroscopy

Li, W.DESY* ; Quesada Moreno, M. d. M.DESY* ; Pinacho Morante, P.DESY* ; Schnell, M. (Corresponding author)CFEL*DESY*

2021
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/anie.202013899  doi:10.3204/PUBDB-2020-04749

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···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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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project 271359857 - Intra- und untermolekulare Dispersionskräfte: Beiträge zum Verständnis von Komplexbildung, Aggregation und dem Effekt der Solvatisierung mit Hilfe eines bottom-up Ansatzes (271359857) (271359857)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2021

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Database coverage:
; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 10 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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