Computational Photophysical Properties of Chlorin e6 Derivatives

A 2026 computational study characterizes photophysical properties for chlorin e6 trimethyl ester and its zinc and pyridine derivatives. The dataset contains computed spectra and transition rate constants for absorption, fluorescence, phosphorescence, and intersystem crossing, derived using TDDFT and the Adiabatic Hessian model. Results show ISC rate enhancements of 2.19 for the zinc derivative and 41% for the pyridine derivative compared to the base molecule.

Use Cases

• Compare computed absorption, fluorescence, and phosphorescence spectra across TMEe6, ZnTMEe6, and PyrTMEe6 molecules to validate against experimental data.
• Analyze intersystem crossing (ISC) rate constants to identify the main S1 to T2 or T3 transition channels for each derivative.
• Investigate the factor of 2.19 ISC rate enhancement in ZnTMEe6 linked to the near-isoenergetic S1 and T3 states.
• Model the 41% total ISC rate increase in PyrTMEe6 by examining contributions from S1 to T1 and S1 to T3 channels.

Strengths

• Computational methodology employs TDDFT CAM-B3LYP/def2-SVP and the Adiabatic Hessian model for rigorous quantum chemical analysis.
• Results show good agreement with experimental (0–0) bands, with deviations of less than 0.05 eV in band maxima.
• Calculated fluorescence and ISC rates are of the same order of magnitude (approximately 10^8 s–1) as available experimental data.

Limitations

• Dataset scope is limited to computational results for only three specific molecules (TMEe6, ZnTMEe6, PyrTMEe6).
• The total data size is only 71.2 KB, indicating a small, focused study rather than a large-scale dataset.
• Potential differences in vibrational bands between computed and experimental spectra are noted.

Provenance

Source

figshare

Collection Method

Computational characterization using TDDFT and the analytical solution of Fermi's golden rule via path integral formalism.

Freshness

Last updated March 2026.