Search results for "proton transfer"
showing 7 items of 17 documents
PTR-SRI-ToF-MS analysis of aroma compounds: influence of drift tube E/N ratio on sensitivity and fragmentattion
2013
Livre ISBN-13 : 978-3-902811-91-2; International audience; The aim of this work was to compare detection and fragmentation patterns of aroma compounds obtained with three different precursor ions and several E/N source parameter values with the proton transfer reaction (PTR-MS) methodology. The reactant ions H3O+, NO+ and O2+. were generated in a Switchable Reagent Ions (SRI) source of a PTR-ToF-MS (Ionicon 8000, Innsbruck, Austria). Precursor ions plasmas were characterized at different E/N ratio in the drift tube. For proton transfer reaction, the hydronium primary ion was the most abundant ion (> 80%) for all E/N ratios above 120 Td, but the sensitivity decreased quickly with the highest…
In vivo aroma release by APCI-MS and PTR-MS: impact of water content of exhaled air and evidence for competition between aroma compounds
2013
Livre ISBN-13 : 978-3-902811-91-2; International audience; Atmospheric pressure chemical ionization mass spectrometry (APCI-MS) or proton transfer reaction mass spectrometry (PTR-MS) has been in use frequently for in vivo aroma release studies. In APCI-MS, protonated water clusters formed from moisture in the expired air are used as reagent ions. Yet the influence of a change in relative water content in the ionization gas on the data collected have been rarely studied and conflicting results were obtained. In this context our first objective was to study the impact of water content of the expired air on the level of aroma release measured by APCI-MS and to compare with the results obtained…
Microscopic Insights Into the Formation of Methanesulfonic Acid–Methylamine–Ammonia Particles Under Acid-Rich Conditions
2022
Understanding the microscopic mechanisms of new particle formation under acid-rich conditions is of significance in atmospheric science. Using quantum chemistry calculations, we investigated the microscopic formation mechanism of methanesulfonic acid (MSA)–methylamine (MA)–ammonia (NH3) clusters. We focused on the binary (MSA)2n-(MA)n and ternary (MSA)3n-(MA)n-(NH3)n, (n = 1–4) systems which contain more acid than base molecules. We found that the lowest-energy isomers in each system possess considerable thermodynamic and dynamic stabilities. In studied cluster structures, all bases are protonated, and they form stable ion pairs with MSA, which contribute to the charge transfer and the stab…
Explicit proton transfer in classical molecular dynamics simulations.
2014
We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field peerReviewed
Multifacial Recognition in Binary and Ternary Cocrystals from 5-Halouracil and Aminoazine Derivatives
2018
A systematic analysis using single crystal X-ray diffraction was performed to explore the role exerted by potential intercomponent proton-transfer reactions in the supramolecular structures of A–B cocrystals formed by 5-haloderivatives of uracil (A), coupled with 2-aminoadenine simulants (aminoazines, B). Twelve new heterodimers were synthesized in different stoichiometries and cocrystallized by solvent cogrinding followed by solution crystallization. In the binary cocrystals, uracil or 1-methyluracil with halide modification at the 5 position (F, Cl, Br, I) was coupled with amino-aromatic N-heterocycles (melamine, 2,4,6-triaminopyrimidine, 2,6-diaminopyridine) as a multivalent site for pyr…
Interaction of mushroom tyrosinase with aromatic amines, o-diamines and o-aminophenols
2004
3-Amino-L-tyrosine was found to be a substrate of mushroom tyrosinase, contrary to what had previously been reported in the literature. A series of amino derivatives of benzoic acid were tested as substrates and inhibitors of the enzyme. 3-Amino-4-hydroxybenzoic acid, 4-amino-3-hydroxybenzoic acid and 3,4-diaminobenzoic acid were oxidized by this enzyme, as previously reported for Neurospora crassa tyrosinase, but 4-aminobenzoic acid and 3-aminobenzoic acid were not. Interestingly, 3-amino-4-hydroxybenzoic acid was oxidized five times faster than 4-amino-3-hydroxybenzoic acid, confirming the importance of proton transfer from the hydroxyl group at C-4 position. All compounds inhibited the m…
Exploring fast proton transfer events associated with lateral proton diffusion on the surface of membranes
2019
Proton diffusion (PD) across biological membranes is a fundamental process in many biological systems, and much experimental and theoretical effort has been employed for deciphering it. Here, we report on a spectroscopic probe, which can be tightly tethered to the membrane, for following fast (nanosecond) proton transfer events on the surface of membranes. Our probe is composed of a photoacid that serves as our light-induced proton source for the initiation of the PD process. We use our probe to follow PD, and its pH dependence, on the surface of lipid vesicles composed of a zwitterionic headgroup, a negative headgroup, a headgroup that is composed only from the negative phosphate group, or…