研究目的
Investigating the effects of isomerism and coordination mode on the two-photon absorption properties of tris(picolyl)amine-based fluorescent probes for zinc ions.
研究成果
The isomerism has non-negligible effects on TPA properties of free ligands. The TPA wavelength and cross section are highly dependent on the coordination mode. Coordination modes where the zinc ion connects with the picolyl unit in the middle of the ligand result in large cross sections in a long wavelength region due to increased ICT capacity.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The use of bigger basis sets could provide better numerical results, but the overall picture is believed to remain unchanged.
1：Experimental Design and Method Selection:
The study employs density functional response theory in combination with the polarizable continuum model to investigate the one-photon absorption and two-photon absorption properties of the probes.
2：Sample Selection and Data Sources:
Three tris(picolyl)amine-based zinc ion sensors are chosen as model molecules.
3：List of Experimental Equipment and Materials:
Computational methods using Gaussian 09 and Dalton 2013 packages are utilized.
4：Experimental Procedures and Operational Workflow:
The geometries of molecules are fully optimized, and their optical properties are calculated.
5：Data Analysis Methods:
The oscillator strength for one-photon absorption and the two-photon absorption cross sections are calculated and analyzed.
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
