Lithuanian Journal of Physics article / Lietuvos fizikos žurnalo straipsnis

COMPLEX OF TPPS₄ AND L-ASCORBIC ACID: PROTONATION OF THE PORPHYRIN CENTRE
Arūnas Maršalka^a, Alytis Gruodis^a, and Saulius Bagdonas^b
^aInstitute of Chemical Physics, Faculty of Physics, Vilnius University, Saulėtekio 9, 10222 Vilnius, Lithuania
^bLaser Research Center, Faculty of Physics, Vilnius University, Saulėtekio 9, 10222 Vilnius, Lithuania
Email: alytis.gruodis@ff.vu.lt

Received 1 December 2025; accepted 21 January 2026

The L-ascorbic acid and TPPS₄ complex in water is treated as a close contact associate (intermolecular distance <0.2 nm). The paper presents the modelling of the structures and electronic excitations of two types of complexes using quantum-chemical methods. In both complexes, L-ascorbic acid acts as a reducing agent. In the second complex [L-ascorbic acid + TPPS₄ + L-ascorbic acid], intermolecular charge transfer occurs. Protonation of the TPPS₄ centre can be realized by connecting two L-ascorbic acid molecules as pr₄oton sources. The presence of L-ascorbic acid in the solvent enables an efficient protonation of the primary structure: TPPS₄ → H₂TPPS₄.
Keywords: L-ascorbic acid, TPPS₄, protonation, theoretical models

TPPS₄ IR L-ASKORBO RŪGŠTIES KOMPLEKSAS: PORFIRINO CENTRO PROTONAVIMAS
Arūnas Maršalka^a, Alytis Gruodis^a, Saulius Bagdonas^b

^aVilniaus universiteto Fizikos fakulteto Cheminės fizikos institutas, Vilnius, Lietuva
^bVilniaus universiteto Fizikos fakulteto Lazerinių tyrimų centras, Vilnius, Lietuva

L-askorbo rūgšties ir TPPS₄ kompleksas vandenyje yra traktuojamas kaip glaudaus kontakto asociatas (tarpmolekulinis atstumas <0,2 nm). Straipsnyje pateikiamas dviejų tipų kompleksų struktūros ir elektroninio sužadinimo modeliavimas kvantinės chemijos metodais. Abiejuose kompleksuose L-askorbo rūgštis veikia kaip reduktorius. Antrajame komplekse [L-askorbo rūgštis + TPPS₄ + L-askorbo rūgštis] vyksta tarpmolekulinė krūvio pernaša. TPPS₄ centro protonavimas gali būti realizuotas, prijungus dvi L-askorbo rūgšties molekules kaip protonų šaltinius. L-askorbo rūgšties buvimas tirpiklyje leidžia efektyviai protonuoti pirminę struktūrą: TPPS₄ → H₂TPPS₄.

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