NDLI: Stepwise microhydration of aromatic amide cations: water solvation networks revealed by the infrared spectra of acetanilide+-(H2O)n clusters (n ≤ 3).

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Stepwise microhydration of aromatic amide cations: water solvation networks revealed by the infrared spectra of acetanilide+-(H2O)n clusters (n ≤ 3).

Content Provider	Semantic Scholar
Author	Klyne, Johanna Schmies, Matthias Miyazaki, Mitsuhiko Fujii, Masaaki Dopfer, Otto
Copyright Year	2018
Abstract	The structure and activity of peptides and proteins strongly rely on their charge state and the interaction with their hydration environment. Here, infrared photodissociation (IRPD) spectra of size-selected microhydrated clusters of cationic acetanilide (AA+, N-phenylacetamide), AA+-(H2O)n with n ≤ 3, are analysed by dispersion-corrected density functional theory calculations at the ωB97X-D/aug-cc-pVTZ level to determine the stepwise microhydration process of this aromatic peptide model. The IRPD spectra are recorded in the informative X-H stretch (νOH, νNH, νCH, amide A, 2800-3800 cm-1) and fingerprint (amide I-II, 1000-1900 cm-1) ranges to probe the preferred hydration motifs and the cluster growth. In the most stable AA+-(H2O)n structures, the H2O ligands solvate the acidic NH proton of the amide by forming a hydrogen-bonded solvent network, which strongly benefits from cooperative effects arising from the excess positive charge. Comparison with neutral AA-H2O reveals the strong impact of ionization on the acidity of the NH proton and the topology of the interaction potential. Comparison with related hydrated formanilide clusters demonstrates the influence of methylation of the amide group (H → CH3) on the shape of the intermolecular potential and the structure of the hydration shell.
Starting Page	3148
Ending Page	3164
Page Count	17
File Format	PDF HTM / HTML
DOI	10.1039/c7cp04659f
Alternate Webpage(s)	http://www.rsc.org/suppdata/c7/cp/c7cp04659f/c7cp04659f1.pdf
PubMed reference number	28913535
Alternate Webpage(s)	https://doi.org/10.1039/c7cp04659f
Journal	Medline
Volume Number	20
Issue Number	5
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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