Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory

The molecular mechanism of the reactions between four carbonyl oxides and ammonia/water are investigated using M06-2X functional together with 6-311++G(d,p) basis set. analysis activation reaction enthalpy shows that exothermicity each process increased substitution electron donating substituents (methyl ethenyl). Along pathway, two new chemical bonds C?N/C?O O?H expected to form. A detailed flow density during their formation have been characterized from perspective bonding evolution theory (BET). For all pathways, BET revealed C?N bond takes place within structural stability domains (SSD), which can be summarized as follows: depopulation V(N) basin first (appearance V(C,N) basin), cleavage N?H creation V(H) monosynaptic basin, finally V(H,O) disynaptic related bond. On other hand, in case water, V(O) basins is stage, followed by a second C?O