Simulation of electrochemical properties of naturally occurring quinones.

ABSTRACT: Quinones are produced in organisms and are utilized as electron transfer agents, pigments and in defence mechanisms. Furthermore, naturally occurring quinones can also be cytotoxins with antibacterial properties. These properties can be linked to their redox properties. Recent studies have also shown that quinones can be utilized in flow battery technology, though naturally occurring quinones have not yet been investigated. Here, we have analyzed the properties of 990 different quinones of various biological sources through a computation approach to determine their standard reduction potentials and aqueous solubility. The screening was performed using the PBE functional and the 6-31G** basis set, providing a distribution of reduction potentials of the naturally occurring quinones varying f

SUBMITTER: Kristensen SB 

PROVIDER: S-EPMC7419317 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature