Tudoran Marina Alexandra and Taranu Bogdan-Ovidiu: Ab initio and DFT calculation on 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine.
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Abstract
The integration of computational chemistry with experimental analysis is becoming an increasingly prevalent approach in the chemical sciences. This path offers insights into molecular structures and chemical reaction mechanisms that cannot be discerned through observation alone. In light of these considerations, the present study employs quantum mechanical calculations to investigate the 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza21H,23H-porphine. Ab initio and DFT calculations, performed using Gaussian 03 software, were employed to predict the optimized geometrical parameters and electronic and thermodynamic properties. The results from this theoretical study would be instrumental in guiding the development of novel porphyrazines for energy production applications.
| Item Type: | Conference or Workshop Item |
|---|---|
| Journal or Publication Title: | Proceedings of the International Symposium on Analytical and Environmental Problems |
| Date: | 2024 |
| Volume: | 30 |
| ISBN: | 978-963-688-009-5 |
| Page Range: | pp. 216-220 |
| Language: | English |
| Publisher: | University of Szeged |
| Place of Publication: | Szeged |
| Event Title: | 30th International Symposium on Analytical and Environmental Problems |
| Event Type: | Conference |
| Event Location: | Szeged |
| Event Dates: | 2024. október 7-8. |
| Related URLs: | https://acta.bibl.u-szeged.hu/85607/ |
| Uncontrolled Keywords: | Kvantumkémia |
| Additional Information: | Bibliogr.: 220. p. ; ill. ; összefoglalás angol nyelven |
| Subjects: | 01. Natural sciences 01. Natural sciences > 01.04. Chemical sciences |
| Date Deposited: | 2024. Nov. 25. 08:34 |
| Last Modified: | 2024. Nov. 25. 08:34 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/85716 |
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