دورية أكاديمية
Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile
| العنوان: | Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile |
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| المؤلفون: | Alhadji Malloum, Jeanet Conradie |
| المصدر: | Data in Brief, Vol 33, Iss , Pp 106354- (2020) |
| بيانات النشر: | Elsevier, 2020. |
| سنة النشر: | 2020 |
| المجموعة: | LCC:Computer applications to medicine. Medical informatics LCC:Science (General) |
| مصطلحات موضوعية: | Proton transfer free energy, Proton transfer enthalpy, Water-ammonia, Water-acetonitrile, Computer applications to medicine. Medical informatics, R858-859.7, Science (General), Q1-390 |
| الوصف: | 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]. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2352-3409 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S2352340920312476; https://doaj.org/toc/2352-3409 |
| DOI: | 10.1016/j.dib.2020.106354 |
| URL الوصول: | https://doaj.org/article/95a78193455040c1b5e423009cf0700e |
| رقم الأكسشن: | edsdoj.95a78193455040c1b5e423009cf0700e |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 23523409 |
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| DOI: | 10.1016/j.dib.2020.106354 |