Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 1072-63-5, Name is 1-Vinyl-1H-imidazole, molecular formula is C5H6N2. In an article, author is Chermahini, Alireza Najafi,once mentioned of 1072-63-5, Recommanded Product: 1-Vinyl-1H-imidazole.
Theoretical studies on the reactivity of mono-substituted imidazole ligands
The global and local quantum chemical reactivity descriptors of a series of imidazole derivatives substituted at 2, 4, and 5 positions with different groups including electron-donating and electron-withdrawing substituents have been calculated using the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods. The substituents have been selected to cover a wide range of electronic effects. Considering the calculated Fukui functions, both imidazole derivatives and their anions are found to be suitable nucleophilic sites in the gas phase. For the most substituents it was observed that the calculated Fukui function values at the N-site are small in case of electron-releasing substituents indicating a preferred N-site for hard reaction. In contrast, large values in case of electron-attracting groups indicate a preferred N-site for soft reaction. These two local descriptors predicted the reactivity of the electron-rich imidazole sequence to be 2-substituted imidazoles > 5-substituted imidazoles > 4-substituted imidazole where reactivity toward electrophilic attack at a pyridine nitrogen atom is enhanced by electron donor substituents elsewhere in the molecule, due to resonance effect.
Interested yet? Keep reading other articles of 1072-63-5, you can contact me at any time and look forward to more communication. Recommanded Product: 1-Vinyl-1H-imidazole.