Theoretical determination of the redox electrode potential of cyanidin | Zendy

Mihaiela Andoni | Zendy; Mihai Medeleanu | Zendy; Mariaela Ştefănuț | Zendy; Adina Căta | Zendy; Ioana Maria Carmen Ienașcu | Zendy; Cristian Tănasie | Zendy; Raluca Pop | Zendy

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Theoretical determination of the redox electrode potential of cyanidin

Author(s) -

Mihaiela Andoni,

Mihai Medeleanu,

Mariaela Ştefănuț,

Adina Căta,

Ioana Maria Carmen Ienașcu,

Cristian Tănasie,

Raluca Pop

Publication year - 2015

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc150715075a

Subject(s) - cyanidin , chemistry , ab initio , redox , computational chemistry , molecular orbital , electrode , isodesmic reaction , cyclic voltammetry , electrochemistry , molecule , density functional theory , inorganic chemistry , organic chemistry , antioxidant

The electrode potential of cyanidin was determined both by experimental (cyclic voltammetry) and theoretical methods, at HF/6-311G(d) level of theory. An isodesmic reaction scheme, involving 1,2-benzoquinone as reference molecules, has been proposed for the computation of electrode potential of cyanidin. The results of the ab initio computations are in reasonable agreement with available experimental measurements; the differences between experiment and theory are within the range of 0.02-0.05V. Geometric parameters of the six more stable conformers of cyanidin are computed, as well as properties like atomic charges and contribution to the HOMO (Highest Occupied Molecular Orbital) energies of each hydroxyl group of the cyanidin

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