Tables index

From

Theoretical Study on Imidazopyridinyl-chalcones based Dimers Mechanism of Formation Using Quantum Chemistry Methods

Bibata KONATE, Sopi Thomas AFFI, Doh Soro, Kafoumba BAMBA, Nahossé ZIAO

Journal of Materials Physics and Chemistry. 2022, 10(1), 1-9 doi:10.12691/jmpc-10-1-1
  • Table 1. Molecular structures of IPC derivatives used as monomers for the dimerization reaction
  • Table 2. Characteristic bond lengths (in Å) in stationary states along the dimerization path, determined at the B3LYP / 6-311G (d) level, in vacuum
  • Table 3. Energy characteristics of stationary states along the path of dimer formation determined at the B3LYP / 6-311G (d) level, in vacuum (ER, ETS and EP were evaluated in a.m.u. (atomic mass unity) while Ea and ∆rG0298 were evaluated in kcal/mol)
  • Table 4. Energy characteristics of stationary states along the path of D1-1 dimer formation determined at the B3LYP6-311G (d) level, in solvents (ER, ETS and EP were evaluated in a.m.u. (atomic mass unity) while Ea and ∆rG0298 were evaluated in kcal/mol)