Simulations of electron transfer in solvated organic systems and dendrimers

Dendrimers are complex molecules with biological applications and interesting properties that have been studied extensively in the past decade. Recent experimental work has focused on electron transfer through dendritic structures. In order to understand electron transfer in these complex systems, accurate methods of studying electron dynamics in complex media need to be developed. This work focuses on extending existing semiclassical and ab initio techniques to describe electron motion in complex systems like dendrimers. Understanding electron transfer in dendrimers is challenging due to the complex nature of these macromolecules. While experimental studies of electron transfer in dendrimers are well documented, very few theoretical studies of electron transfer in dendrimers have been published. Simulating electron transfer in dendrimers is therefore an important problem, and given its complexity, is divided here into several parts: (1) Molecular dynamics simulations to understand the solvent effects on the properties and structure of dendrimers; (2) Electron transfer simulations of solvated organic molecules using a combined classical quantum mechanical approach; (3) Path integral calculations to show the dynamic effects of the solvent on ET rates; and (4) A combined classical quantum approach to study solvent phase electron transfer from a dendrimer core to acceptors diffusing in solution.