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Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous Solution.
Johnson, Samantha I; Baer, Marcel D; Raugei, Simone.
Afiliação
  • Johnson SI; Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
  • Baer MD; Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
  • Raugei S; Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
J Phys Chem A ; 126(1): 44-52, 2022 Jan 13.
Article em En | MEDLINE | ID: mdl-34941278
ABSTRACT
Identification of molecules and elucidation of their chemical structure are ubiquitous problems in chemistry. Mass spectrometry (MS) can be used due to its sensitivity and versatility. For detection to occur, analytes must be ionized and transferred to the gas phase. Soft ionization processes such as electrospray ionization are popular; however, resulting microsolvated phases can alter the chemistry of analytes and therefore detection and identification. To understand these processes, we use computational methods to probe the ionization propensity of serine in the gas phase, aqueous microsolvated clusters, and aqueous solution. We show that the tautomeric form of serine is altered by the presence of water, as five water molecules can stabilize the zwitterionic tautomer. Inclusion of cosolutes such as ions can stabilize the zwitterion with as few as one or two water molecules present. We demonstrate that ionization propensity, as measured by gas phase bacisity, can increase by over 100 kJ/mol when placed in a small water-serine cluster, showing the sensitivity of the chemistry of microsolvated analytes. Finally, detailed analysis reveals that small droplets (less than seven water molecules) are extremely sensitive to addition of further water molecules. Beyond this limit, structural and electronic properties change little with droplet size.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Serina / Água Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Serina / Água Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos
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