ArticleMolecules (Basel, Switzerland)2024
Self-Association and Microhydration of Phenol: Identification of Large-Amplitude Hydrogen Bond Librational Modes.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Direct functionalization of raw coal using p-xylene-2-sulfonic acid hydrate for high adsorption of bisphenol A and 4-chlorophenol: Experimental and statistical physics insights.Scientific reports · 2026Article
- Editorial to the Special Issue "Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II)".Molecules (Basel, Switzerland) · 2025Article
- Spectroscopic and Quantum Chemical Evidence of Amine-COMolecules (Basel, Switzerland) · 2024Article
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3 authors.
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Abstract
The self-association mechanisms of phenol have represented long-standing challenges to quantum chemical methodologies owing to the competition between strongly directional intermolecular hydrogen bonding, weaker non-directional London dispersion forces and C-H⋯π interactions between the aromatic rings. The present work explores these subtle self-association mechanisms of relevance for biological molecular recognition processes via spectroscopic observations of large-amplitude hydrogen bond librational modes of phenol cluster molecules embedded in inert neon "quantum" matrices complemented by domain-based local pair natural orbital-coupled cluster DLPNO-CCSD(T) theory. The spectral signatures confirm a primarily intermolecular O-H⋯H hydrogen-bonded structure of the phenol dimer strengthened further by cooperative contributions from inter-ring London dispersion forces as supported by DLPNO-based local energy decomposition (LED) predictions. In the same way, the hydrogen bond librational bands observed for the trimeric cluster molecule confirm a pseudo-
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