Table 1. Reaction enthalpy and reaction free enthalpy, activation energies and dipolar moments of heterocycles 1a, 1b, 2a and 2b, calculated at the level B3LYP/6-31G (d, p) at 400K in toluene


Cycloreversion of 4H-1,3-Thiazines and Selenazines Analogous: Theoretical Study by The Density Functional Theory (DFT) Method

Affoué Lucie Bédé, Soleymane Koné, Mawa Koné, Amon Benjamine Assoma, Kicho Denis Yapo, Boka Robert N’Guessan, El Hadji Sawaliho Bamba, Thomas Yao N’Guessan

Journal of Materials Physics and Chemistry. 2018, 6(1), 23-28 doi:10.12691/jmpc-6-1-4