The Shape of the Archetypical Oxocarbon Squaric Acid and Its Water Clusters.

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ID: 2683
2019
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Abstract
Herein, a full structural description is presented for the archetypical supramolecular synthone squaric acid (3,4-dihydroxy-3-cyclobutene-1,2-dione), placed in the gas phase by laser ablation and characterized by chirped pulse Fourier transform microwave technique. Free from natural environmental disturbances, two different anti-anti and syn-anti planar forms and the corresponding water clusters have been revealed in a supersonic expansion. The substitution structure of the most stable anti-anti conformer has also been extracted from the analysis of the rotational spectra of the C and O isotopic species in their natural abundance. The interplay between inter- and intramolecular interactions involving hydroxy and carbonyl groups has been analyzed by QTAIM (quantum theory of atoms in molecules) methods for squaric acid and its water clusters to understand their chemical behavior and further rationalize their role in the stabilization of these molecular systems.
Reference Key
sanznovo2019thechemistry Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Sanz-Novo, Miguel;Alonso, Elena R;León, Iker;Alonso, J L;
Journal Chemistry (Weinheim an der Bergstrasse, Germany)
Year 2019
DOI
10.1002/chem.201901916
URL
Keywords Keywords not found

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