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- W2343587374 abstract "Hydration has a drastic impact on the structure and function of flexible biomolecules, such as aromatic ethylamino neurotransmitters. The structure of monohydrated protonated phenylethylamine (H(+) PEA-H2 O) is investigated by infrared photodissociation (IRPD) spectroscopy of cold cluster ions by using rare-gas (Rg=Ne and Ar) tagging and dispersion-corrected density functional theory calculations at the B3LYP-D3/aug-cc-pVTZ level. Monohydration of this prototypical neurotransmitter gives an insight into the first step of the formation of its solvation shell, especially regarding the competition between intra- and intermolecular interactions. The spectra of Rg-tagged H(+) PEA-H2 O reveal the presence of a stable insertion structure in which the water molecule is located between the positively charged ammonium group and the phenyl ring of H(+) PEA, acting both as a hydrogen bond acceptor (NH(+) ⋅⋅⋅O) and donor (OH⋅⋅⋅π). Two other nearly equivalent isomers, in which water is externally H bonded to one of the free NH groups, are also identified. The balance between insertion and external hydration strongly depends on temperature." @default.
- W2343587374 created "2016-06-24" @default.
- W2343587374 creator A5033218594 @default.
- W2343587374 creator A5036252302 @default.
- W2343587374 creator A5073377118 @default.
- W2343587374 date "2015-12-23" @default.
- W2343587374 modified "2023-09-30" @default.
- W2343587374 title "Competing Insertion and External Binding Motifs in Hydrated Neurotransmitters: Infrared Spectra of Protonated Phenylethylamine Monohydrate" @default.
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- W2343587374 doi "https://doi.org/10.1002/cphc.201500939" @default.
- W2343587374 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26584245" @default.
- W2343587374 hasPublicationYear "2015" @default.
- W2343587374 type Work @default.