研究目的
Investigating the protonation and substitution effects on the absorption spectra of porphyrin molecules based on density functional theory (DFT) and time-dependent DFT calculations.
研究成果
The calculations demonstrate that protonation and meso-substitution significantly affect the geometric and electronic structures of porphyrin molecules, leading to shifts in absorption spectra. The ability of meso-substituted groups to rotate at room temperature was also confirmed, suggesting implications for the design of molecular devices and sensors.
研究不足
The study is limited by the computational methods used, which may not fully capture all aspects of the experimental conditions. Additionally, the focus on specific porphyrin derivatives may not generalize to all porphyrin-based compounds.
1：Experimental Design and Method Selection:
DFT and time-dependent DFT calculations were employed to study the geometric and electronic structures of porphyrin and its derivatives in water as solvent.
2：Sample Selection and Data Sources:
The study focused on unsubstituted porphyrin (FBP), meso-tetraphenylporphyrin (TPP), meso-tetrakis(p-sulfonatophenyl)porphyrin (TSPP), and their protonated derivatives.
3：List of Experimental Equipment and Materials:
Computational methods were used, specifically the Gaussian 09 software package for DFT calculations.
4：Experimental Procedures and Operational Workflow:
The ground state geometry of the compounds was optimized, and time-dependent DFT was performed to calculate electronic transitions.
5：Data Analysis Methods:
The results were compared with experimental data, and electron densities in HOMO and LUMO molecular orbitals were plotted using GaussSum software.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
