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• W3154994037 abstract "The rotational fingerprint of the thiophene–water complex was investigated for the first time using Fourier transform microwave spectroscopy (7–20 GHz) aided by quantum mechanical calculations. Transitions for a single species were observed, and the rotational constants for the parent and 18O isotopomers are consistent with a geometry that is highly averaged over a barrierless large-amplitude motion of water that interconverts two equivalent forms corresponding to the global minimum (B2PLYP-D3(BJ)/def2-TZVP). In this effective geometry, the water lies above the thiophene ring close to its σv plane of symmetry. The observed transitions are split by a second water-centered tunneling motion that exchanges its two protons by internal rotation about its C2 axis with a calculated barrier of ∼2.7 kJ mol–1 (B2PLYP-D3(BJ)/def2-TZVP). Based on quantum theory of atoms in molecules, noncovalent interaction, and symmetry-adapted perturbation theory analyses, the observed geometry enables two intermolecular interactions (O–H···π and O–H···S) whose electrostatic and dispersive contributions favor formation of the thiophene–water complex." @default.
• W3154994037 created "2021-04-26" @default.
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• W3154994037 date "2021-04-21" @default.
• W3154994037 modified "2023-10-02" @default.
• W3154994037 title "Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene–Water Complex by Rotational Spectroscopy" @default.
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• W3154994037 doi "https://doi.org/10.1021/acs.jpca.1c02086" @default.
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