Charge migration and charge transfer in molecular systems

Abstract

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of research. An important recent impetus comes from the ability to resolve ever faster temporal events, down to the attosecond time scale. Such a high temporal resolution now offers the possibility to unravel the most elementary quantum dynamics of both electrons and nuclei that participate in the complex process of charge transfer. This review covers recent research that addresses the following questions. Can we reconstruct the migration of charge across a molecule on the atomic length and electronic time scales? Can we use strong laser fields to control charge migration? Can we temporally resolve and understand intramolecular charge transfer in dissociative ionization of small molecules, in transition-metal complexes and in conjugated polymers? Can we tailor molecular systems towards specific charge-transfer processes? What are the time scales of the elementary steps of charge transfer in liquids and nanoparticles? Important new insights into each of these topics, obtained from state-of-the-art ultrafast spectroscopy and/or theoretical methods, are summarized in this review.

Charge Transfer Modulated Activity of Carbon‐Based Electrocatalysts

“…Charge transfer is the process with charge relocated permanently between the “donor” and “acceptor,” which can occur by doping/lattice regroup in molecular (intramolecular charge transfer) or two different molecules with different work function (intermolecular charge transfer). Electrocatalytic activity of carbon materials can be regulated by both the intramolecular charge transfer (heteroatoms doping, defect engineering, and single metal atom coordination) and intermolecular charge transfer (molecular functionalization and heterojunction) .…”

Static Coherent States Method: One- and Two-Electron Laser-Induced Systems with Classical Nuclear Dynamics

“…We repeated the simulation with different laser intensities (from 0.1 × 10 14 to 2.0 × 10 14 W/cm 2 ). An interesting phenomenon that could happen at this point is the charge migration between the ground state and the first excited state of the system [8,40]. The wave function of the resulting coherent superposition state that corresponds to a spatial displacement of the electronic charge is generally expressed by…”

“…One prerequisite for the occurrence of the charge migration is the existence of spatial overlap (the third term in Equation (46)) between the electronic wave functions describing the charge in both the ground state and the first excited state [40]. If we simply consider the initial superposition state in an initial constant inter-nuclear distance as…”

A Biomimetic Supramolecular Approach for Charge Transfer between Donor and Acceptor Chromophores with Aggregation‐Induced Emission

“…Charge transfer is essential for many processes both in nature (e.g., photosynthesis) and in artificial systems such as solar cells and organic light emitting diodes (OLEDs) . The efficiency of the processes depends on precise molecular organization of the donor and acceptor.…”