Theoretical analysis of reactions of electrophilic iodination and chlorination of benzene and polycyclic arenes in density functional theory approximation

Computational investigation of KICl2 iodination of thiophene and its electron‐poor derivatives

“…A very small amount of these species were detected in the iodinated thiophene by 13 C NMR spectroscopy [17] ; however, their formation is beyond the scope of the present study. The final monoiodinated thiophene is 31.5 kcal/mol lower in energy than the σ-complex.…”

“…Furthermore electrophilic iodinations show higher reversibility than their chlorination and bromination counterparts. [12,13] There are a few experimental and computational studies on the effects the substrate and halogenating agent have on the energetics and reaction mechanism of the electrophilic halogenation of aromatic systems. [14][15][16][17] However, there are no computational studies on the electrophilic iodination of thiophene or its derivatives.…”

New insights into the iodination mechanism of tyrosine and its dipeptides and comparison with chlorination and bromination reactions

“…This means that the iodination reaction is thermodynamically unfeasible, which gives a good explanation of why iodination shows higher reversibility than its chlorination and bromination counterparts. 29 Taking a further look at the properties of HOX, the APT charges of X are 0.037, 0.072, and 0.288 for X = Cl, Br, and I, respectively, and their volumes are 342, 382, 493 Bohr 3 , respectively. As it is well-known, the iodinating agent with high APT charge and small volume features high electrophilic reactivity.…”

“…As a good complement to the experiment, quantum chemical computation was used to uncover the iodination mechanism, which has been applied to reveal the halogenation mechanisms of aromatic compounds. 23,24,[29][30][31][32][33] Additionally, a comparison of three kinds of halogenation of Tyr by HOX (X = Cl, Br, and I) was also made. The results are helpful for further understanding how the iodinated aromatic DBPs generate and which kinds of halogenated products are preferred in different halogenations.…”

Voltammetric Behavior, Identifying and Quantitatively Determining Iron-Based Nanoparticles, and Evaluating Their Stability in Simulated Solutions of Gastric Juice

“…For studies, there have been used nanopowders: sample 1, iron oxide Fe 3 O 4 (average particle diameter 25 nm); sample 2, iron in a carbon shell (average particle diameter 5–10 nm) obtained by gas-phase synthesis at the Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences (Yekaterinburg); and sample 3, iron coated with a layer of carbon and salts of arendiazonium tosylates obtained by a team of employees of the Department of Biotechnology and the Engineering School of New Production Technologies [21]. …”