Analysis of molecular switches through computational modeling
Presentation Type
Abstract
Faculty Advisor
Saliya Desilva
Access Type
Event
Start Date
25-4-2025 9:00 AM
End Date
25-4-2025 9:59 AM
Description
Fluorescent sensors can generate or quench a fluorescence signal in the presence of an analyte such as metal ions and protons. This project focuses on sensors that use photoinduced electron transfer (PET) between a chromophore and a receptor to manipulate the fluorescence signal. They act as molecular switches by generating (off-on) or quenching (on-off) fluorescence due to one or several PET processes. The purpose of this project is to model the PET processes of the sensors using computational chemistry programs that utilize dense functional theory (DFT). The energy levels of the molecular orbitals will be calculated to evaluate whether the PET processes are energetically favorable and our results will be compared with experimental data.
Analysis of molecular switches through computational modeling
Fluorescent sensors can generate or quench a fluorescence signal in the presence of an analyte such as metal ions and protons. This project focuses on sensors that use photoinduced electron transfer (PET) between a chromophore and a receptor to manipulate the fluorescence signal. They act as molecular switches by generating (off-on) or quenching (on-off) fluorescence due to one or several PET processes. The purpose of this project is to model the PET processes of the sensors using computational chemistry programs that utilize dense functional theory (DFT). The energy levels of the molecular orbitals will be calculated to evaluate whether the PET processes are energetically favorable and our results will be compared with experimental data.
Comments
Poster presentation at the 2025 Student Research Symposium.