In 2014,D’Auria, Maurizio published 《A New Index for the Estimation of the Aromatic Character – IV》.Letters in Organic Chemistry published the findings.Safety of 2-Bromo-1H-imidazole The information in the text is summarized as follows:
The new aromaticity index based on the energy of π orbitals D = {[π1 +Σ2n (π1 – πn )]0 /[π1 +Σ2n (π1 – πn)]} × a , where n are the number of occupied π-orbitals and a is the number of cycles in the mol., was used in the calculation of the aromatic character of substituted pentaat. heterocyclic compounds Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311+G(d,p) level. The D values were compared with those obtained performing the calculation of Aromatic Stabilization Energy (ASE) and Isomerization Stabilization Energy (ISE) of the same compounds In all the cases, a good correlation has been found. In the experiment, the researchers used 2-Bromo-1H-imidazole(cas: 16681-56-4Safety of 2-Bromo-1H-imidazole)
2-Bromo-1H-imidazole(cas: 16681-56-4) is a member of imidazole. Its exclusive structural characteristics with enviable electron-rich features are favorable for imidazole-based fused heterocycles to bind efficiently with an array of enzymes and receptors in biological systems through various weak interactions like hydrogen bonds, ion-dipole, cation-π, π-π stacking, coordination, Van der Waals forces, hydrophobic effects, etc., and therefore they demonstrate widespread bioactivities. Safety of 2-Bromo-1H-imidazole
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem