Font Size: a A A

Theoretical Study On The Photoinduced Intramolecular Electron Transfer In Solvents For Some Typical Systems

Posted on:2007-12-07Degree:DoctorType:Dissertation
Country:ChinaCandidate:R X HeFull Text:PDF
GTID:1101360185994622Subject:Physical chemistry
Abstract/Summary:PDF Full Text Request
In this dissertation, the electronic structure, the mechanism of electron transfer (ET), and the solvent effect on the absorption and emission spectra for some typical intramolecular photoinduced ET (PET) systems are theoretically investigated. Also, the proton transfer and dual fluorescence, and the optical ET and the interfacial ET are studied. The main results are as follows:In Chapter 1, a brief review for the progresses in PET researches, both experimental and theoretical, is presented. The computational methods for solvent effects are illustrated. We pay more attention to the basic ET theories, such as the classical Marcus'ET theory and the quantum mechanics model. Furthermore, some computational methods of quantum chemistry such as density functional theory (DFT), configuration interaction (CI) and complete active space self-consistent field (CASSCF) method are introduced. At the end of this chapter, the fundamental of ab initio molecular dynamics simulations of interfacial ET is described.It displays unique property as a molecular device for the system consisting of the rigidσbridge, in which the electron donor and acceptor chromophores are linked by the bridge. In Chapter 2, the study on PET of the donor/acceptor pair via the rigid bridge (DBA), heptacyclo [6.6.0.02,6.03,13.04,11.05,9.010,14] tetradecane, is presented. By using the GMH method, the electronic coupling matrix elements between ground and excited states are predicted. The solvent effect and electron transfer mechanism...
Keywords/Search Tags:intramolecular photoinduced electron transfer, electronic spectrum, interfacial electron transfer, dual fluorescence, mechanism, solvent effect, non-equilibrium solvation, density functional theory, time-dependent density functional theory
PDF Full Text Request
Related items