DFT and NBO analysis on conformers of dioxaphosphinane derivatives

International Journal of Bio-Inorganic Hybrid Nanomaterials

دوره 11، شماره 3، مهر 2022، صفحه 127-135   

نوع مقاله: Research Paper

چکیده

The structural and thermodynamic parameters for dioxaphosphinane derivatives are investigated by DFT: B3LYP methods for axial and equatorial conformations. 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. Stereoelectronic interactions associated with anomeric effect (AE) and electrostatic effect on the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-sulfide (1),-dithiaphosphinane 2-sulfide (2) and -diselenaphosphinane 2-sulfide (3) were investigated using quantum mechanical methods. These compounds have been analyzed by means of DFT method and natural bond orbital (NBO) interpretation. Our results show that the AE is more considerable for the justification of the conformational preferences of compounds than the other factors.

کلیدواژه‌ها

Anomeric effect؛ Conformation؛ DFT method؛ Dioxaphosphinane؛ Electrostatic effect؛ Interaction؛ NBO analysis