Tables index

From

Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method

Tuo Nanou Tiéba, Kouman Koffi Charles, Dembélé Georges Stéphane, Konaté Bibata, Soro Doh, Kodjo Charles Guillaume, Ziao Nahossé

Journal of Materials Physics and Chemistry. 2023, 11(1), 1-7 doi:10.12691/jmpc-11-1-1
  • Table 1. Structures of the studied Thiazine derivatives
  • Table 2. Local reactivity descriptors of compound Thz1 calculated using natural population analysis (NPA) at the DFT/ B3LYP/6-31+G (d, p) level
  • Table 3. Local reactivity descriptors of compound Thz2 calculated using natural population analysis (NPA) at the DFT/ B3LYP/6-31+G (d, p) level
  • Table 4. Local reactivity descriptors of compound Thz3 calculated using natural population analysis (NPA) at the DFT/ B3LYP/6-31+G (d, p) level
  • Table 5. Local reactivity descriptors of compound Thz4 calculated using natural population analysis (NPA) at the DFT/ B3LYP/6-31+G (d, p) level
  • Table 6. Local reactivity descriptors of compound Thz5 calculated using natural population analysis (NPA) at the DFT/ B3LYP/6-31+G (d. p) level
  • Table 7. Energy descriptors of the studied compounds
  • Table 8. Global descriptors of chemical reactivity of studied compounds