Quantum chemical calculations at the B3LYP/6-311G*level have been carried out in order to investigate the reaction mechanisms of the iodination of benzene and its monosubstituted derivatives with ICl, I +, I 3 + and reagents containing N-I and O-I bonds as the iodinating agents. The results are compared with those obtained for chlorination by Cl + and Cl 2, both in the gas phase and in methanol solution using the PCM solvent model. We have also used the MP2/DGDZVP level of theory and the IEFPCM model to perform comparisons in a few cases. The thermodynamic parameters for the reactions have been calculated, the structures of the intermediate products (π- and σ-complexes) and transition states have been optimized, and the profiles of the free energy surfaces have been constructed.
- σ-Complex transition state
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computer Science Applications
- Computational Theory and Mathematics
- Organic Chemistry
- Inorganic Chemistry