Theoretical calculations for electronic elucidation of rotational barriers: theory and applications
DOI:
https://doi.org/10.20873/jbb.uft.cemaf.v8n2.bihainKeywords:
theoretical calculations, stereoeletronic effects, EDA, QTAIM, NBOAbstract
Theoretical calculations of electronic structure are tools of theoretical chemistry. Its importance extends from rotation analyses, hyperconjugation, steric effects on orbital location calculations, energy level and interaction between ligand and antiligantian orbitals. Theories like Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM), e Energetic Decomposition Analysis (EDA), are examples of theoretical tools that describe the electronic structure of molecules and solids. In this context, the aim of the article was to describe the theoretical approaches of NBO, EDA and QTAIM, briefly with its applications in the chemical system hydrazine and in theoretical works found in the literature that reinforce the elucidation off stereoelectronic effects.
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