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Isoxazolone Reactivity Explained by Computed Electronic Structure Analysis
Ist Teil von
Chinese journal of chemistry, 2020-02, Vol.38 (2), p.163-168
Ort / Verlag
Weinheim: WILEY‐VCH Verlag GmbH & Co. KGaA
Erscheinungsjahr
2020
Link zum Volltext
Quelle
Wiley Online Library Journals Frontfile Complete
Beschreibungen/Notizen
Summary of main observation and conclusion
Isoxazol(2H)‐5‐one was chosen as a model molecule to study the structural features (α, β angles and carbonyl bond length) regarding lactone moiety in the isoxazolone species by computational calculation. DFT method with B3LYP 6‐311++G(2df,2p) basis set was used to carry out the optimization on a series (A and B families) of isoxazolones suitably substituted on double bond. The same computational method assisted by default solvent model was performed to evaluate the energies related to the tautomeric equilibrium of isoxazol(2H)‐5‐one and to the keto‐enol process (IRC). NPA (Natural Population Analysis) allowed us to understand how electron density is distributed on the heterocycle ring, highlighting reactive sites in chemical reactions and the possible interactions with biological targets.