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Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile.

ABSTRACT: The theoretical description of solvation processes, ions diffusion as well as proton transfer processes taking place in a given solvent should involve clusters of the solvent molecule. In this paper, we provided the data related to the calculation of the water-ammonia, water-acetonitrile and ammonia-acetonitrile proton transfer free energy and proton transfer enthalpy at standard conditions. After thorough exploration of the potential energy surfaces of the clusters using density functional theory (DFT), Cartesian coordinates as well as free energies and enthalpies of the most stable structures of neutral and protonated water clusters, neutral and protonated ammonia clusters, and neutral and protonated acetonitrile clusters from monomer to nonamer are provided. This data can be reused in further investigations involving neutral and protonated water clusters, neutral and protonated ammonia clusters, and neutral and protonated acetonitrile clusters. The enthalpies and free energies of the aforementioned clusters have been used to compute the water-ammonia, water-acetonitrile and ammonia-acetonitrile proton transfer free energies and proton transfer enthalpies for each cluster size. For more insight into proton transfer energies between solvents, see the related research paper [1].

SUBMITTER: Malloum A

PROVIDER: S-EPMC7548417 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile.

Malloum Alhadji A Conradie Jeanet J

Data in brief 20200929

The theoretical description of solvation processes, ions diffusion as well as proton transfer processes taking place in a given solvent should involve clusters of the solvent molecule. In this paper, we provided the data related to the calculation of the water-ammonia, water-acetonitrile and ammonia-acetonitrile proton transfer free energy and proton transfer enthalpy at standard conditions. After thorough exploration of the potential energy surfaces of the clusters using density functional theo ...[more]

PMID: 33072828

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Project description:Photophysical data and orbital energy levels (from electrochemistry) were compared for molecules with the same BODIPY acceptor part (red) and perpendicularly oriented xanthene or BODIPY donor fragments (green). Transfer of energy, hence the photophysical properties of the cassettes, including the pH dependent fluorescence in the xanthene-containing molecules, correlates with the relative energies of the frontier orbitals in these systems. Intracellular sensing of protons is often achieved via sensors that switch off completely at certain pH values, but probes of this type are not easy to locate inside cells in their "off-state". A communication from these laboratories (J. Am. Chem. Soc., 2009, 131, 1642-3) described how the energy transfer cassette 1 could be used for intracellular imaging of pH. This probe is fluorescent whatever the pH, but its exact photophysical properties are governed by the protonation states of the xanthene donors. This work was undertaken to further investigate correlations between structure, photophysical properties, and pH for energy transfer cassettes. To achieve this, three other cassettes 2-4 were prepared: another one containing pH-sensitive xanthene donors (2) and two "control cassettes" that each have two BODIPY-based donors (3 and 4). Both the cassettes 1 and 2 with xanthene-based donors fluoresce red under slightly acidic conditions (pH < ?6) and green when the medium is more basic (>?7), whereas the corresponding cassettes with BODIPY donors give almost complete energy transfer regardless of pH. The cassettes that have BODIPY donors, by contrast, show no significant fluorescence from the donor parts, but the overall quantum yields of the cassettes when excited at the donor (observation of acceptor fluorescence) are high (ca. 0.6 and 0.9). Electrochemical measurements were performed to elucidate orbital energy level differences between the pH-fluorescence profiles of cassettes with xanthene donors, relative to the two with BODIPY donors. These studies confirm energy transfer in the cassettes is dramatically altered by analytes that perturb relative orbital levels. Energy transfer cassettes with distinct fluorescent donor and acceptor units provide a new, and potentially useful, approach to sensors for biomedical applications.

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Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile.

Publications

Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile.

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