Document Type : Original Research Article
Author
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Abstract
Cyclohexane and hetero cyclohexane are good models for studying stereo electronics. The derivatives of 1, 3-dioxane are the good examples of ground and transition states of hyper-conjugated reactions. The structural and thermodynamic parameters for 1, 3-dioxane derivatives are investigated by MP2 and B3LYP methods for axial and equatorial conformations. By NBO analysis, the stabilization energy electron delocalization associated with LP2O→σ*P-F is reported in the axial conformation 13.16 and equatorial conformations 1.93, 3.45 kcal/mol for the MP2 and B3LYP methods, respectively. The stabilization of energy electrons delocalization in the axial conformation is higher than that of the equatorial one, indicating that the electrons delocalization transfer occurs more in the axial conformation. The studies on vibrational frequency and bond lengths P-O and P-F have also confirmed this issue. By calculating HOMO and LUMO energy, the hardness and softness, electronegativity, electron affinity energy, ionization energy, and electrophilicity index are examined.
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