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A Method for the Determination of Rate Coefficients for the Formation of Protonated Monomers and Proton Bound Dimers of Volatile Organic Compounds in Air at Ambient Pressure by Ion Mobility Spectrometry.
Anal Chem
December 2024
VERIFIN, Finnish Institute for Verification of the Chemical Weapons Convention, Department of Chemistry, University of Helsinki, Helsinki, Florida FI-00014, Finland.
Article Synopsis
- - The study measures rate coefficients for reactions involving hydrated protons and various sample vapors to produce protonated monomers and dimers using ion mobility spectrometry with a tandem drift tube.
- - The method involves analyzing ions through two drift regions, adjusting for drift times, and fitting curves to derive accurate rate coefficients for specific compounds like triethyl phosphate and phenylacetate.
- - The proposed technique shows a relative error of 10% and is applicable to a range of substances, indicating it can reliably determine rate coefficients for reactions that form these types of protonated species.
The impact of side-chain fluorination on proton-bound phenylalanine dimers: a cryogenic infrared spectroscopic study.
Phys Chem Chem Phys
November 2024
Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Altensteinstraße 23a, 14195 Berlin, Germany.
The incorporation of fluorine into amino acids is an important strategy to produce tailored building blocks with unique properties for peptide-based materials. Phenylalanine is frequently modified due to its role in cation-π interactions and the formation of amyloid fibres. Previous studies have utilized gas-phase vibrational spectroscopy to study interactions between canonical amino acids.
View Article and Find Full Text PDFTime-Resolved Ion Mobility Spectrometry with a Stop Flow Confined Volume Reaction Region.
Anal Chem
June 2024
VERIFIN, Finnish Institute for Verification of the Chemical Weapons Convention, Department of Chemistry, University of Helsinki, Helsinki FI-00014, Finland.
An ion source concept is described where the sample flow is stopped in a confined volume of an ion mobility spectrometer creating time-dependent patterns of ion patterns of signal intensities for ions from mixtures of volatile organic compounds and improved signal-to-noise rate compared to conventional unidirectional drift gas flow. Hydrated protons from a corona discharge were introduced continuously into the confined volume with the sample in air at ambient pressure, and product ions were extracted continuously using an electric field for subsequent mobility analysis. Ion signal intensities for protonated monomers and proton bound dimers were measured and computationally extracted using mobilities from mobility spectra and exhibited distinct times of appearance over 30 s or more after sample injection.
View Article and Find Full Text PDFArticle Synopsis
- Understanding proton-bound complexes is important for grasping chemical reactivity and molecular interactions.
- This study focuses on the complex formed between dihydrogen phosphate and formate, using IR action spectroscopy in helium droplets.
- Findings reveal that contrary to expectations, protons are primarily located in the phosphate, and dynamics in partially deuterated complexes lead to changes in structure when IR light is applied.
Location of the Shared Proton in Proton-Bound Dimer Compound of Hydrogen Sulfate and Formate: Path Integral Molecular Dynamics Study.
J Phys Chem A
March 2024
Graduate School of NanobioScience, Yokohama City University, 22-2 Seto, Kanazawa-ku, Yokohama 236-0027, Japan.
The structure of the proton-bound dimer compound of hydrogen sulfate and formate has been studied by considering nuclear quantum effects (NQEs) using the path integral molecular dynamics method. This study unveiled the location of the shared proton and answered the following question: "Is the shared proton localized on either an anion or located around the center of two anions?" We have elucidated that the shared proton is distributed in the region beyond the transition state due to the NQEs, even though the shared proton did not completely overcome the transition state for the proton shuttle.
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