Malloum Alhadji, Conradie Jeanet
Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein, 9300, South Africa.
Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon.
Data Brief. 2020 Sep 29;33:106354. doi: 10.1016/j.dib.2020.106354. eCollection 2020 Dec.
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].
对给定溶剂中发生的溶剂化过程、离子扩散以及质子转移过程的理论描述应涉及溶剂分子簇。在本文中，我们提供了与标准条件下水 - 氨、水 - 乙腈和氨 - 乙腈质子转移自由能及质子转移焓计算相关的数据。在使用密度泛函理论（DFT）对簇的势能面进行全面探索之后，给出了从单体到九聚体的中性和质子化水簇、中性和质子化氨簇以及中性和质子化乙腈簇最稳定结构的笛卡尔坐标以及自由能和焓。这些数据可在涉及中性和质子化水簇、中性和质子化氨簇以及中性和质子化乙腈簇的进一步研究中重复使用。上述簇的焓和自由能已用于计算每个簇尺寸的水 - 氨、水 - 乙腈和氨 - 乙腈质子转移自由能及质子转移焓。欲深入了解溶剂间的质子转移能量，请参阅相关研究论文[1]。
