研究目的
Investigating solvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine (2HP) through nonadiabatic dynamics study.
研究成果
The study concludes that the photoacidic property of 2HP prevails and complete proton transfer from 2HP to NH3 took place, accompanied by major geometry deformation of the pyridyl moiety. The dynamics of the excited states of 2HP and 2PY do not allow tautomerisation within the time domain studied.
研究不足
The study is limited by the methodological constraints of the computational tools and the theoretical models used, which may not fully capture all aspects of the proton transfer and photoacidity phenomena in real-world conditions.
1：Experimental Design and Method Selection:
TD-DFT in the linear response approximation was employed to compute vertical excitation energies and intensities. The Gaussian-09 suite of programs were used for calculations, and Chemissian version 4.1 for presenting the simulated spectra. The Newton-X software suite was used for simulating photo excitation spectra and dynamics of the excited states within the nuclear ensemble approximation.
2：1 for presenting the simulated spectra. The Newton-X software suite was used for simulating photo excitation spectra and dynamics of the excited states within the nuclear ensemble approximation.
Sample Selection and Data Sources:
2. Sample Selection and Data Sources: The study focused on 2-hydroxypyridine (2HP) and its complexes with methanol and ammonia. Calculations were carried out using gas phase optimised geometry.
3：List of Experimental Equipment and Materials:
Computational tools and software including Gaussian-09, Chemissian version 4.1, and Newton-X software suite.
4：1, and Newton-X software suite.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The study involved sampling a Wigner distribution of 300 points to simulate photoabsorption spectra within the nuclear ensemble approximation and simulating the dynamics of the excited states with the surface hopping method.
5：Data Analysis Methods:
Analysis of electronic transitions was facilitated via a natural transition orbital (NTO) analysis. The surface hopping method was adopted and nonadiabatic effects were considered using the fewest switches algorithm.
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