Certain molecules, like organic molecules with donor and acceptor groups, are notable for their ability to facilitate controlled intramolecular charge transfer between spatially separated parts. This phenomenon plays a significant role in natural processes such as photosynthesis, photooxidation, and electronic transport. These molecules are also ideal candidates for light-to-electricity conversion in applications like organic solar cells. For instance, molecules with localized regions of electron excess and deficiency can interact locally with their environments, affecting their optoelectronic properties. These environment-dependent changes can be leveraged to enhance the performance of donor-acceptor systems in renewable energy technologies and next-generation single-molecule electronic devices.

Understanding the optoelectronic properties of these molecules is essential for elucidating charge migration mechanisms and fine-tuning their electronic behavior, which is crucial for developing innovative materials for organic optoelectronic applications. Therefore, our goal in this context is to investigate the electronic structure and optical properties of potentially interesting molecules both in the gas phase and when adsorbed on relevant substrates.