Theoretical and Experimental Studies on Some Anticancer derivatives: Electrochemical investigation
Year: 2009
Type: article
Abstract: Electrode potential of caffeic acid and some ortho-dihydroxybenzene derivatives (anticancer derivatives), an important biological molecules that exhibit a wide variety of physiological and pharmacological properties, in aqueous solution is computed theoretically using Density Functional Theory (DFT) at the level of B3LYP and employing 6-31G(d,p) basis set, and also obtained experimental data with the aim of electrochemical technique (cyclic voltammetry). The theoretical and experimental values for the standard electrode potential of the studied ortho-dihydroxybenzene are in excellent agreement with each other and the average error of calculation of electrode potentials is less than 0.002 V between experiment and theory. The agreement mutually verifies the accuracy of experimental method and the validity of mathematical model. Analysis of correlation between experimental electrode potentials and calculated molecular descriptors has also been studied and notable relations have been found between electrode potentials and the eigenvalues of specific molecular orbital.
Authors: Siavash Riahi, Mohammad Reza Ganjali, Habibollah Khajehsharifi, Sohrab Taghipoor, Parviz Norouzi
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,670
OpenAlex ID: W2187115757