Ab initio and DFT calculation on 2,7,12,17-tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine

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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