Κατεύθυνση Φυσικοχημεία
Library of the School of Science

2022-07-09

2022

Papamichalis Eleftherios

Κούτσελος Ανδρέας, Καθηγητής Χημείας, ΕΚΠΑ
Τζέλη Δήμητρα, Αναπληρώτρια Καθηγήτρια Χημείας, ΕΚΠΑ (Επιβλέπουσα)
Πετσαλάκης Δ. Ιωάννης, Διευθυντής Ερευνών, ΙΘΦΧ, ΕΙΕ

Υπολογιστική Φασματοσκοπική Μελέτη Συμπλόκων της Τετραφαινυλοπορφυρίνης σε Διάλυμα και σε Επιφάνεια Θειούχου Μολυβδαινίου

Greek

COMPUTATIONAL SPECTROSCOPIC STUDY OF TETRAPHENYLPORPHYRIN COMPLEXES IN SOLUTION AND ON MOLYBDENUM SULPHIDE SURFACE

Porphyrins are found in quite a few molecules of important biological systems. These molecules have a primary or secondary role in the function and structure of relevant biological Porphyrins. As part of proteins, they aid in the transport and storage of oxygen or otherwise in the absorption of solar energy as part of the chlorophyll molecule. Herein, an attempt is made to calculate the structure and the energy differences of complexes of Porphyrins (Tetraphenylporphyrins and their substituted derivatives) with Ni2+ and Zn2+ and of the corresponding complexes of N confused porphyrins. The absorption and emission spectra are calculated and presented, while the correlation of each structure with the characteristics of the spectra is reviewed.
The study and calculation of the characteristics of the relevant molecules is based on density functional theory (DFT). Its fundamentals are the Born-Oppenheimer approach, the Hohenberg-Kohn theorem showing the connection between electron density and ground state energy, and the Kohn-Sham equations on which the calculations of ground and excited state energies are based.
Finally, the structure of a MoS2 monolayer has been studied and the density of states is calculated. Furthermore, the physisorption and chemisorption of Tetraphenylporphyrin complexes on MoS2 monolayer is studied at two different points of the surface in order to conclude a comparison of absorption spectra.

Science

Tetraphenylporphyrin, N-confused porphyrins, absorption and emission spectra, density functional theory

No

0

Yes

54

107

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https://pergamos.lib.uoa.gr/uoa/dl/object/3223530