Ab initio and DFT calculation on 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine
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 co...
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| Dokumentumtípus: | Könyv része |
| Megjelent: |
University of Szeged
Szeged
2024
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| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
30 |
| Kulcsszavak: | Kvantumkémia |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/85716 |
| Tartalmi kivonat: | 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. |
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| Terjedelem/Fizikai jellemzők: | 216-220 |
| ISBN: | 978-963-688-009-5 |