Solvent-dimer-mediated clusters as a microscopic model of solution: IR spectroscopy and density functional theory of jet-cooled pyrrole–tetrahydrofuran clusters

2025/01/01 by Yoshiteru Matsumoto, Yukino Yamada · 1 voice
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1039/d5cp02058a

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/22

Abstract

is significantly larger than that of the other solvent dimers. To discuss the relationship between the deformation of the solvent dimer and the solubility of the bulk solution, we introduced Hansen Solubility Parameters. Consequently, we concluded that the flexible solvation by a solvent dimer, due to its large deformation, correlates with higher solubility in a bulk solution. The concept of solvent-dimer-mediated clusters preliminarily provides new insights into connecting micro-solvation with macro-solutions.

Citations

• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
• The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Discussions

• (7/23) Our article has been published in PCCP (@pccp.rsc.org) today. doi.org/10.1039/D5CP... [bsky, 3 points, 0 comments]

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