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- Title
The Shape of the Archetypical Oxocarbon Squaric Acid and Its Water Clusters.
- Authors
Sanz‐Novo, Miguel; Alonso, Elena R.; León, Iker; Alonso, J. L.
- 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 13C and 18O 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.
- Subjects
CONFORMATIONAL analysis; MOLECULAR clusters; MICROWAVE heating; WATER clusters; SQUARIC acid
- Publication
Chemistry - A European Journal, 2019, Vol 25, Issue 45, p10748
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201901916