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Pregled bibliografske jedinice broj: 1001019

Two-state reactivity in radical scavenging by ferulic acid


Amić, Ana; Milenković, Dejan
Two-state reactivity in radical scavenging by ferulic acid // Computational Chemistry Day 2019 Book of Abstracts
Zagreb, Hrvatska: University of Zagreb Faculty of Science, 2019. str. 14-14 (poster, nije recenziran, sažetak, znanstveni)


Naslov
Two-state reactivity in radical scavenging by ferulic acid

Autori
Amić, Ana ; Milenković, Dejan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Computational Chemistry Day 2019 Book of Abstracts / - : University of Zagreb Faculty of Science, 2019, 14-14

ISBN
978-953-6076-51-2

Skup
Computational Chemistry Day 2019

Mjesto i datum
Zagreb, Hrvatska, 11.05.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Ferulic acid ; radical scavenging ; phenoxyl radical ; DFT ; PES

Sažetak
Ferulic acid (FA), phenolics abundant in plant derived diet and highly bioavailable, may protect cells from damage caused by overproduction of radical species. By scavenging a radical (via HAT, PCET, SET-PT or SPLET mechanism) FA produces phenoxyl radical which is able to scavenge another radical by radical-radical coupling mechanism that occurs on two potential energy surfaces (PES), the phenomenon known as the two-state reactivity [1]. Since the C5 site of FA phenoxyl radical is the most reactive site for nucleophilic attack we chose the C5•OH distance as the scan coordinate (Figure 1). All calculations were performed at M06-2X/6-311++G(d, p) level of theory. Singlet state energy continuously decreases from reactants to product, whereas in the triplet spin states reactants and product are separated by an energy barrier, i.e., transition state (TS), confirmed by IRC calculation. Reactants are more stable in the triplet state. As they approach each other the energy slightly increases up to the spin crossing point (SCP) between the two PES, where spin inversion occurs, providing lower energy pathway towards a much more stable singlet product. Reaction rate for the first (PCET) and second (radical-radical coupling) mechanism was calculated.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove
Sveučilište u Osijeku - Odjel za kemiju

Autor s matičnim brojem:
Ana Amić, (339056)