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Thermochemistry of the Reaction of Solvated Sodium Ion Clusters with Thymine in the Gas Phase: An Example of the Reaction in Microcosmic Environment
Authors:Zahra Izadi  Hossein Farrokhpour  Mahmoud Tabrizchi
Institution:1.Department of Chemistry,Isfahan University of Technology,Isfahan,Iran
Abstract:The thermochemistry of the reaction of the microsolvated Na+ such as Na(H2O) n ; n?=?1?6]+, Na(NH3) n ; n?=?1?6]+ and Na(H2O) n (NH3) m ; n?+?m?=?2?6]+ with thymine (Thy), as an example of a reaction in the microcosmic environment, have been studied in this work, theoretically. It was found that the increase of the number of solvent molecules in the structure of microsolvated Na+ is accompanied by the decrease of the standard enthalpy (\(\Delta H_{r}^{^\circ }\)) and Gibbs free (\(\Delta G_{r}^{^\circ }\)) energies of the reaction (Thy?+?Na(X) n ]+→Thy-Na(X) n + ; X?=?solvent molecule). Also, the calculations showed that the electronic intermolecular interaction (?Eint) between the Thy and microslovated Na+ decreased with the increase of solvent molecules. For the interaction of the Na(H2O) n ; n?=?4, 5 and 6]+ ions with the Thy, there was the probability of forming of the hydrogen bond between water molecules in the structure of solvated Na+ and the Thy. The gas phase infrared (IR) spectra of the complexes of the microsolvated Na+ with the Thy for different values of n were calculated and compared with each other to follow the change in the frequency of the stretching vibration of the interaction path between the C=O group of the Thy and Na (O…Na) with n. Using the calculated values of \(\Delta G_{r}^{^\circ }\) of the reactions, the mole fractions of the complexes of microsolvated Na+ ions with the Thy were calculated at different humidity.
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