A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes
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Abstract:
The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpretation in solid state was performed. Geometrical analysis supports clearly the participation of hyperconjugative endo-anomeric (LPO→σ*P-X) effect in the stabilization of axial series of compounds and the participation of exo-anomeric (LPX→σ*P-O) effect in the stabilization of the equatorial phosphinanes in chair conformations. The stereoelectronic effects associated with bonding-anticoding delocalization electron are more significant for the explanation of the conformational behavior of compounds 1-3 than the dipole-dipole interaction effects.
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a theoretical study on applying conformational analysis of 2-halo-2-oxo-1,3,2-dioxaphosphorinanes
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15 صفحه اولTheoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
Ab initio HF/6-31G* Methode was employed to calculate the bond length in 2- phosphinanes when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2-boromo substituented phosphinanes. The effect of anomeric eff...
full textTheoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
Ab initio HF/6-31G* Methode was employed to calculate the bond length in 2- phosphinanes when electronegative groups was at C-2 tend axial and equatorial positions. The magnitude of the anomeric effect depends on the nature of the substituent, the effect of the substituent can be seen by comparing the bond length in 2-chloro and 2-boromo substituented phosphinanes. The effect of anomeric eff...
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Journal title
volume 10 issue 1
pages 83- 94
publication date 2016-01-01
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