Abstract
A series of synthetic hydroxyl derivatives of 3-phenylcoumarin with already assessed radical-scavenging activity were modeled and treated with quantum-chemistry methods in order to get insight into the structural and energy changes occurring during dissociation of OH bonds by different mechanisms. The enthalpy changes of each step were calculated and the role of the OH-group positions in the molecules, as well as the influence of the second hydroxyl group on the reactivity were evaluated. The geometry of each intermediate structure was optimized using B3LYP/DFT functional and the standard 6-311++G(d,p) orbital basis set. Solvent effects were accounted for using the SCRF method, via the polarized continuum method.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
