Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics
Abstract
〉 value. The variation in NLO response is further explained through an analysis of frontier molecular orbitals (FMOs), which reveals a significant decrease in the orbital energy gap, from 6.48 eV to 5.10 eV, across the studied compounds. The maximum redshift exhibited by TPY-6 at 344 nm is indicated by the UV-visible spectrum in tetrahydrofuran (THF) solvent. These findings demonstrate that positional isomerism in terpyridine significantly influences the electronic and optical behavior, and terpyridine derivatives are promising candidates for NLO applications.
Fields of Study & Subjects
Crystallography and molecular interactions
Nonlinear Optical Materials Research
Luminescence and Fluorescent Materials
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 10
- Pages
- 6331–6352
- Publication date
- 1 January 2026
- Language
- EN