研究目的
To explore the nature of the ground and the excited states of DNS and DCS derivatives, to compare theoretical predictions with available experimental results, and to investigate the mechanism of formation of the charge-transfer excited state.
研究成果
The study found that the DNS derivative is an intramolecular charge transfer (ICT) state as a whole while DCS derivative is a locally intramolecular charge transfer (ICT) state. The calculated results show good consistency with available experimental information.
研究不足
The calculated results for fluorescence emission energy are not in good agreement with the experimental results, which might be due to the problem of choosing the appropriate functional and basis sets for the title molecules. Solvent effects were not included in the present work.
1：Experimental Design and Method Selection:
Density functional theory at the B3LYP level of theory and the 6-311G** basis set was used to calculate the ground-state structures and dipole moments. Time-dependent DFT (TDDFT) method was applied to investigate the excited state properties.
2：Sample Selection and Data Sources:
The study focused on the neutral molecule 1 (DNS derivative) and 2 (DCS derivative).
3：List of Experimental Equipment and Materials:
Gaussian 09 program package was used for all predictions.
4：Experimental Procedures and Operational Workflow:
Ground-state geometries were optimized, and vertical excitation energies and fluorescence emission energies were computed. Molecular orbital analyses and atomic charge distributions were performed.
5：Data Analysis Methods:
The changes of atomic charges were analyzed to study the charge transfer (CT) process.
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