Microhydration of verbenone: how the chain of water molecules adapts its structure to the host molecule
| Autor: | Thérèse R. Huet, Pascal Dréan, Mhamad Chrayteh, Annunziata Savoia |
|---|---|
| Přispěvatelé: | Physique Moléculaire aux Interfaces (PMI), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Université de Lille-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2020 |
| Předmět: |
[PHYS]Physics [physics]
Materials science 010304 chemical physics Ab initio General Physics and Astronomy 010402 general chemistry 01 natural sciences Spectral line 0104 chemical sciences Isotopomers [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry.chemical_compound Crystallography symbols.namesake Fourier transform Molecular geometry chemistry 0103 physical sciences symbols Molecule Physical and Theoretical Chemistry Conformational isomerism Verbenone ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (10), pp.5855-5864. ⟨10.1039/c9cp06678k⟩ Physical Chemistry Chemical Physics, 2020, 22 (10), pp.5855-5864. ⟨10.1039/c9cp06678k⟩ |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | The microsolvation of verbenone (C10H14O)·(H2O)n (n = 1, 2, 3) was experimentally investigated in a supersonic expansion using a cavity-based Fourier transform microwave spectrometer, in the 2.8-14 GHz frequency range. Thanks to computationally optimized structures at the B3LYP-D3BJ/def2-TZVP and MP2/6-311++G(d,p) levels using the Gaussian 16 software, the spectra of two mono- and two dihydrates, and that of the lowest energy conformer among the four expected trihydrates, could be assigned. A similar study replacing normal water with 18O labeled water allowed the identification of the spectra of all possible isotopomers, leading to the calculation of the substitution coordinates of water oxygen atoms, and of the effective structure of the water molecule arrangements around verbenone. The computed rotational constants and structural parameters were found to be quite close to the experimental ones both at the DFT and ab initio levels. A comparison between the structures of the hydrates of camphor previously studied by Pérez et al. [J. Phys. Chem. Lett., 2016, 7, 154-160] and of those of verbenone shows that the chain of water molecules adapt their structure according to the geometry of the host molecule. The general trend is that bond angles in the water chain are much wider in verbenone than in camphor. |
| Databáze: | OpenAIRE |
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