Chermahini, Alireza Najafi; Hosseinzadeh, Behzad; Salimi Beni, Alireza; Teimouri, Abbas published the artcile< Theoretical studies on the reactivity of mono-substituted imidazole ligands>, COA of Formula: C19H34O2, the main research area is Fukui reactivity monosubstituted imidazole ligand DFT B3LYP MP2.
The global and local quantum chem. reactivity descriptors of imidazole derivatives substituted at 2, 4, and 5 positions with different groups including electron-donating and electron-withdrawing substituents were calculated using the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods. The substituents were selected to cover a wide range of electronic effects. Considering the calculated Fukui functions, both imidazole derivatives and their anions are suitable nucleophilic sites in the gas phase. For the most substituents the calculated Fukui function f-k values at the N-site are small in case of electron-releasing substituents indicating a preferred N-site for hard reaction. In contrast, large f-k 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 mol., due to resonance effect.
Structural Chemistry published new progress about Density functional theory, B3LYP. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, COA of Formula: C19H34O2.
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