New research progress on 6674-22-2 in 2021.Chemistry is a science major with cience and engineering. The main research directions are chemical synthesis, new energy materials, preparation and modification of special coatings. 6674-22-2, Name is 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine, molecular formula is , belongs to benzoxazole compound. In a document, author is Lu, Xuemei, Synthetic Route of 6674-22-2.
The different excited-state behaviors involved in excited-state proton transfer (ESPT) process of a series of 2-(2-hydroxyphenyl)benzoxazole (HBO) derivatives have been theoretically investigated. The primary bond lengths and bond angles were analyzed. Coupling with the infrared (IR) vibrational spectra, we confirmed that the intramolecular hydrogen bond O-HN should be strengthened in the S-1 state, which might provide the possibility for ESPT reaction, whereas introducing the fused rings may weaken the hydrogen bond in excited state. By investigating the vertical excitation process, the charge redistribution was explored. It is found that the electron-accepting -NO2 and -COOH would facilitate the ESPT reaction. With adding fused rings to HBO, less charge transfer exists in the transition process, which can reasonably explain the weakening hydrogen bond phenomenon in excited states. Via constructing the potential energy curves of both S-0 and S-1 states, we further confirm that electron-accepting substitutions could promote the ESPT process for HBO systems. And fused rings do inhibit ESPT reaction to a great extent. We believe this work not only elaborates the different excited-state proton transfer behaviors for a series of HBO derivatives but also presents a new harnessing ESPT process through substitutional effects.
Synthetic Route of 6674-22-2, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 6674-22-2 is helpful to your research.
Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem