Validation of the Koopman's Theorem in DFT by Means of the Calculation of the Conceptual DFT Descriptors of Three Fluorescent DNA Staining Dyes

Juan Frau, Francisco Munoz, Daniel Glossman Mitnik
2016 Chemical Informatics  
The fulfillment of the "Koopmans' theorem in DFT" is verified by means of the calculation of several global descriptors arising from Conceptual DFT. They have been calculated through a ∆SCF procedure, and by means of the HOMO and LUMO frontier orbitals. The latest Minnesota family of density functionals has been considered and three fluorescent DNA staining dyes have been studied: Hoechst 33258, Hoechst 33342 and Hoechst 34580. On the basis of the obtained Conceptual DFT indices, a series of
more » ... ces, a series of descriptors have been devised in order to determine the accuracy of each model chemistry considered here in the verification of the mentioned theorem. It is shown that the only density functionals that fulfill this task are those denoted as range-separated hybrids (RSH), while the local density functionals are not useful at all. Conceptual DFT; Chemical reactivity theory that one consider that can be adequate for the problem under study. There is a plethora of information in the literature about how to choose this model chemistry and one generally follows the experience of previous researchers and his/her own work. Although the foundations of DFT have established that a universal density functional must exist, and that all of the properties of the system can be obtained through calculations with this functional, in practice one needs to resort to some of the approximate density functional that have been developed during the last thirty years. Due to the fact that these are approximate functional (that is, not a universal functionals), many of them are good for predicting some properties and others are good for another properties. Sometimes, you can find density functionals that are excellent for describing the properties of a given molecular system with a particular functional group, but it is necessary to resort to other 2 2 2 D1 J J J J
doi:10.21767/2470-6973.100021 fatcat:xcqxyndggbdftf7yknhf5vpkgy