AI Article Synopsis
- A comprehensive experimental survey with 36 molecular balances studied interactions between sulfur (S-π) and oxygen (O-π) in 18 pairs, considering various structural, geometric, and solvent factors.
- A strong linear correlation was found between the folding energies of sulfur and oxygen balances, indicating a systematic shift in stability from O-π to S-π interactions.
- Computational models replicated experimental results, showing that the preference change between these interactions arose from a balance of stabilizing and destabilizing forces influenced by the size and polarizability of the sulfur and oxygen atoms.
Article Abstract
A comprehensive experimental survey consisting of 36 molecular balances was conducted to compare 18 pairs of S-π versus O-π interactions over a wide range of structural, geometric, and solvent parameters. A strong linear correlation was observed between the folding energies of the sulfur and oxygen balances across the entire library of balance pairs. The more stable interaction systematically switched from the O-π to S-π interaction. Computational studies of bimolecular PhSCH-arene and PhOCH-arene complexes were able to replicate the experimental trends in the molecular balances. The change in preference for the O-π to S-π interaction was due to the interplay of stabilizing (dispersion and solvophobic) and destabilizing (exchange-repulsion) terms arising from the differences in size and polarizability of the oxygen and sulfur atoms.
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