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  Microhydration of the metastable N-Protomer of 4-Aminobenzoic acid by condensation at 80 K: H/D exchange without conversion to the more stable O-protomer

Khuu, T., Stropoli, S. J., Greis, K., Yang, N., & Johnson, M. A. (2022). Microhydration of the metastable N-Protomer of 4-Aminobenzoic acid by condensation at 80 K: H/D exchange without conversion to the more stable O-protomer. The Journal of Chemical Physics, 157(13): 131102. doi:10.1063/5.0119027.

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 Creators:
Khuu, Thien, Author
Stropoli, Santino J., Author
Greis, Kim1, Author           
Yang, Nan, Author
Johnson, Mark A., Author
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              

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Free keywords: 4-Aminobenzoic acid; para-Aminobenzoic acid; vibrational spectroscopy; protomer; isomer- selective
 Abstract: 4-Aminobenzoic acid (4ABA) is a model scaffold for studying solvent-mediated proton transfer. Although protonation at the carboxylic group (O-protomer) is energetically favored in the gas phase, the N-protomer, where the proton remains on the amino group, can be kinetically trapped by electrospray ionization of 4ABA in an aprotic solvent such as acetonitrile. Here we report the formation of the hydrated deuterium isotopologues of the N-protomers, RND3+‧(H2O)n=1-3, (R=C6H4COOD), which are generated by condensing water molecules onto the bare N-protomers in a liquid nitrogen cooled, radiofrequency octopole ion trap at 80 K. The product clusters are then transferred to a 20 K cryogenic ion trap where they are tagged with weakly bound D2 molecules. The structures of these clusters are determined by analysis of their vibrational patterns obtained by resonant IR photodissociation. The resulting patterns confirm that the metastable N-protomer configuration remains intact even when warmed by sequential condensation of water molecules. Attachment of H2O molecules onto the RND3+ head group also affords the opportunity to explore the possibility of H/D exchange between the acid scaffold and the proximal water network. The spectroscopic results establish that although the RND3+‧(H2O)n=1,2 clusters are formed without H/D exchange, the n = 3 cluster exhibits about 10% H/D exchange as evidenced by the appearance of the telltale HOD bands. The site of exchange on the acid is determined to be the acidic OH by the emergence of the OH stretching fundamental in the -COOH motif.

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Language(s): eng - English
 Dates: 2022-08-072022-09-052022-09-062022-10-07
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0119027
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 5 Volume / Issue: 157 (13) Sequence Number: 131102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226