Exploring the conformational landscape, hydrogen bonding, and internal dynamics in the diallyl ether and diallyl sulfide monohydrates
Weslley G. D. P. Silva,
Tamanna Poonia,
Jennifer van Wijngaarden
Abstract:The conformational spaces of the diallyl ether (DAE) and diallyl sulfide (DAS) monohydrates were explored using rotational spectroscopy from 6 to 19 GHz. Calculations at the B3LYP-D3(BJ)/aug-cc-pVTZ level suggested significant differences in their conformational behavior, with DAE-w exhibiting 22 unique conformers and DAS-w featuring three stable structures within 6 kJ mol−1. However, only transitions from the lowest energy conformer of each were experimentally observed. Spectral analysis confirmed that bindin… Show more
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