Izvorni znanstveni članak
https://doi.org/10.5599/jese.2374
Extended characteristic polynomial estimating the electrochemical behaviour of some 4-(azulen-1-yl)-2,6-divinylpyridine derivatives
Eleonora-Mihaela Ungureanu
; Doctoral School of Chemical Engineering and Biotechnologies, National University of Science and Technology POLITEHNICA, Bucharest, Romania
Amalia Ștefaniu
; National Institute of Chemical, Pharmaceutical Research and Development, Bucharest, Romania
Raluca Isopescu
; Faculty of Chemical Engineering and Biotechnologies, National University of Science and Technology POLITEHNICA, Bucharest, Romania
Cornelia-Elena Mușina
; Faculty of Chemical Engineering and Biotechnologies, National University of Science and Technology POLITEHNICA, Bucharest, Romania
Magdalena-Rodica Bujduveanu
; Faculty of Chemical Engineering and Biotechnologies, National University of Science and Technology POLITEHNICA, Bucharest, Romania
Lorentz Jäntschi
; Department of Physics and Chemistry, Technical University of Cluj-Napoca, Romania
Sažetak
Six derivatives of 4-(azulen-1-yl)-2,6-divinylpyridine were the subject of experimental determination of oxidation and reduction potentials being reported elsewhere. In this paper, a computational study was employed in order to obtain a function of structure for these potentials. The geometry was optimized at three theory levels (MMFF94, B3LYP and M06), and the following analysis was conducted with the separately saved optimum geometry in each instance. Two families of molecular descriptors (FMPI and EChP) were used to derive structure-based descriptors. Simple linear regressions were extracted with the best of descriptors for each family and level of theory for both potentials. The study revealed that the MMFF94 optimum geometries best explained the selected electrochemical properties. Furthermore, the EChP family of descriptors, much bigger than FMPI (about 64 times), was able to better explain the connection between the structure and the property. Once more, it has been shown that the eigenproblem has deep roots in structural chemistry.
Ključne riječi
Oxidation potential; reduction potential; structure -activity relationship; eigenproblem
Hrčak ID:
328861
URI
Datum izdavanja:
26.7.2024.
Posjeta: 387 *