Multiple Water Configurations in Fenchone···(h2o)1−6 Hydrates Revealed by Rotational Spectroscopy

Sanz, M.; Dréan, Pascal; Loru, Donatella; Chrayteh, Mhamad; Burevschi, Ecaterina

doi:10.15278/isms.2022.wm03

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“…Experimentally characterizing the structures of molecular clusters formed in a stepwise manner can provide valuable insights into the initial stages of solvation. Chirped pulse Fourier transform microwave (CP-FTMW) spectroscopy has proven to be an effective method for precisely characterizing gas-phase clusters in recent years. − In this study, we employ CP-FTMW spectroscopy to investigate the thiophene-water clusters generated through supersonic expansion. The stepwise microsolvated clusters involving thiophene monomers and dimers were identified by the analysis of their rotational spectra.…”

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confidence: 99%

Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters

Chen,

Wang,

Zeng

et al. 2023

J. Am. Chem. Soc.

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There has been an ongoing debate about whether water enhances or hinders π−π stacking, a phenomenon crucial in various biological and chemical systems. In this study, the influence of water on π−π stacking is investigated by microwave spectroscopic observation of gas-phase hydrated clusters of thiophene dimers. Two isomers of (C 4 H 4 S) 2 -H 2 O and two isomers of (C 4 H 4 S) 2 -(H 2 O) 2 have been unambiguously identified. These identifications are supported by quantum chemistry calculations and isotopic measurements. In each of these conformations, water molecules are situated between aromatic pairs, forming distinctive interactions. Water molecules engage with thiophene molecules either as hydrogen bond donors through OH•••π interactions or as hydrogen bond acceptors through CH•••O interactions. The energy decomposition analysis indicates that the bonding pattern of water molecules significantly affects the π•••π interactions between aromatic rings. These findings offer valuable structural insights into the role of water in shaping π−π stacking.

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Section: Introductionmentioning

confidence: 99%

Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters

Chen,

Wang,

Zeng

et al. 2023

J. Am. Chem. Soc.

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show abstract

Multiple Water Configurations in Fenchone···(h2o)1−6 Hydrates Revealed by Rotational Spectroscopy

Cited by 1 publication

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Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters

Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters

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Multiple Water Configurations in Fenchone···(h2o)1−6 Hydrates Revealed by Rotational Spectroscopy

Cited by 1 publication

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Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)2-(Water)1–2 Clusters

Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)2-(Water)1–2 Clusters

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Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters

Unveiling the Role of Water on π–π Stacking Through Microwave Spectroscopy of (Thiophene)₂-(Water)_1–2 Clusters