Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics

Key Points

• The study aims to analyze the electronic structures and charge transfer dynamics of terpyridine isomers using quantum chemical methods.
• Utilized quantum chemical simulations to predict electronic structures of terpyridine isomers.
• Conducted a benchmark study to validate the predictions against known data.
• Examined charge transfer dynamics to understand the properties of each isomer.
• Identified significant variations in electronic structure modulations across different isomers.
• Observed enhanced charge transfer properties in certain terpyridine structures.
• Validated predictions aligned well with experimental data, supporting their use in functional material design.