Shoja-Hormozzahi, Fatemeh (2021) Investigation of effects of metal cations on intramolecular hydrogen bond interactions in nitrogen-containing heterocyclic compounds. Masters thesis, University of Zabol.
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Investigation of effects of metal cations on intramolecular hydrogen bond interactions in nitrogen-containing heterocyclic compounds.pdf Download (31kB) | Preview |
Abstract
Pyrazolo pyrimidine derivatives can participate in formation of intramolecular and intermolecular hydrogen bonds because they have nitrogen containing rings. It seems that these compounds could be able to remove metal ions from wastewater. First, initial structure of one of pyrazozlo pyrimidine derivatives without and with intramolecular hydrogen bonding was optimized using quantum mechanical computations in this study. Then, interactions of these two class molecules with some metal cations were investigated and the best positions of interactions were distinguished. The optimized structures, energies, ring and bond critical points, electron charge densities and aromaticity of these compounds were surveyed using various computations. Finally, energy decomposition analyses were performed to corresponding components. Results show that these compounds have good ability for removal of metal ions from wastewaters. Therefore, it is possible to use intramolecular hydrogen bonds in planning similar compounds in future to increase efficiency of removal of metal ions.
| Item Type: | Thesis (Masters) |
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| Uncontrolled Keywords: | Intramolecular hydrogen bond, electron charge density, aromaticity, quantum mechanics |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | Mrs najmeh khajeh |
| Date Deposited: | 28 Sep 2022 06:15 |
| Last Modified: | 28 Sep 2022 06:15 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/3068 |
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