Exploring the Sequence of Electron Density along the Chemical Reactions between Carbonyl Oxides and Ammonia/Water Using Bond Evolution Theory - Sorbonne Université Access content directly
Journal Articles ChemPhysChem Year : 2021

Exploring the Sequence of Electron Density along the Chemical Reactions between Carbonyl Oxides and Ammonia/Water Using Bond Evolution Theory

Abstract

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

hal-03956531 , version 1 (25-01-2023)

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Abel Idrice Adjieufack, Maraf Mbah Bake, Charnel Nguemo Nguimkeu, Julien Pilmé, Ibrahim Mbouombouo Ndassa. Exploring the Sequence of Electron Density along the Chemical Reactions between Carbonyl Oxides and Ammonia/Water Using Bond Evolution Theory. ChemPhysChem, 2021, 22 (17), pp.1792-1801. ⟨10.1002/cphc.202100221⟩. ⟨hal-03956531⟩
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