Computational Modeling of Spectral Properties of Nickel Dithiolene Dyes
نویسندگان
چکیده
Nickel dithiolene dyes, noted for their intense long-wavelength electronic transitions, have been notoriously dificult molecules to model. This study has investigated the use of timedependent density functional theory (TDDFT) to model these dyes. The absorption spectra of an extensive set of near-infrared nickel dithiolene dyes have been evaluated for the first time using TDDFT. Bulk solvent effects have also been accounted for. Excellent agreement between theoretical and experimental maximum absorption wavelengths has demonstrated the high accuracy of TDDFT. Successful prediction of the physical properties of proposed nickel dithiolene dyes leads to informed selection of candidates for future synthesis, significantly reducing the time and cost of materials development. Calculations for new nickel dithiolene dyes predict that the addition of sulfur atoms to the side chains will increase the maximum absorption wavelength by up to 160 nrn. These results can aid in the further development of nickel dithiolene dyes in applications including near-infrared lasers, telecommunications, and sensor protection.
منابع مشابه
Application of Computational Chemistry Methods to the Prediction of Electronic Structure in Nickel Dithiolene Complexes
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