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Information Journal Paper

Title

A THEORETICAL STUDY ON APPLYING CONFORMATIONAL ANALYSIS OF 2-HALO-2-OXO-1, 3, 2-DIOXAPHOSPHORINANES

Pages

  83-94

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®s*P-X) effect in the stabilization of axial series of compounds and the participation of exo-anomeric (LPX®s*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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    APA: Copy

    AZARAKHSHI, FATEMEH, FARHADYAR, NAZANIN, & KHALEGHIAN, MEHRNOOSH. (2016). A THEORETICAL STUDY ON APPLYING CONFORMATIONAL ANALYSIS OF 2-HALO-2-OXO-1, 3, 2-DIOXAPHOSPHORINANES. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), 10(1), 83-94. SID. https://sid.ir/paper/323007/en

    Vancouver: Copy

    AZARAKHSHI FATEMEH, FARHADYAR NAZANIN, KHALEGHIAN MEHRNOOSH. A THEORETICAL STUDY ON APPLYING CONFORMATIONAL ANALYSIS OF 2-HALO-2-OXO-1, 3, 2-DIOXAPHOSPHORINANES. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR)[Internet]. 2016;10(1):83-94. Available from: https://sid.ir/paper/323007/en

    IEEE: Copy

    FATEMEH AZARAKHSHI, NAZANIN FARHADYAR, and MEHRNOOSH KHALEGHIAN, “A THEORETICAL STUDY ON APPLYING CONFORMATIONAL ANALYSIS OF 2-HALO-2-OXO-1, 3, 2-DIOXAPHOSPHORINANES,” JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), vol. 10, no. 1, pp. 83–94, 2016, [Online]. Available: https://sid.ir/paper/323007/en

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