Quantum-chemical investigation of the structure of 1,3,2-oxazaborinanes

被引：0
|
作者：
Kuznetsov, V.V. [1 ]
Alekseeva, Y.A. [1 ]
机构：
[1] Fiziko-Khimicheskij Inst., NAN Ukrainy, Odessa, Ukraine
来源：
Ukrainskij Khimicheskij Zhurnal | 2000年 / 66卷 / 11-12期
关键词：
Boron compounds - Calculations - Conformations - Enthalpy - Nuclear magnetic resonance spectroscopy;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Semiempirical (AM 1) and nonempirical (STO-3G, 3-21G) methods were used for geometry optimized calculations of 1,3,2-oxazaborinane and its 5-methyl analog. Experimental and calculated NMR 1H vicinal coupling constants were compared. It was established that the 5-methyl derivative of 1,3,2-oxazaborinane exists in a sofa form with the equatorial orientation of the method group, and the appropriate value of ΔG° is 1.16 kcal/mol.
引用
收藏
页码：52 / 55
相关论文
共 50 条
  • [41] Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites
    Szelag, Malgorzata
    Mikulski, Damian
    Molski, Marcin
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (07) : 2907 - 2916
  • [42] Structure of indoline spiropyrans containing a fused coumarin fragment: Quantum-chemical investigation
    A. D. Dubonosov
    O. G. Nikolaeva
    A. V. Tsukanov
    A. G. Starikov
    V. A. Bren’
    V. I. Minkin
    Russian Journal of Organic Chemistry, 2011, 47 : 1742 - 1745
  • [43] Quantum-chemical investigation of the structure and electronic absorption spectra of electroluminescent zinc complexes
    B. F. Minaev
    G. V. Baryshnikov
    A. A. Korop
    V. A. Minaeva
    M. G. Kaplunov
    Optics and Spectroscopy, 2013, 114 : 30 - 40
  • [44] QUANTUM-CHEMICAL INVESTIGATION OF THE STRUCTURE AND REACTIVITY OF INDOLE-DERIVATIVES OF TRICARBONYLCHROMIUM(0)
    FURET, E
    SAVARY, F
    WEBER, J
    KUNDIG, EP
    HELVETICA CHIMICA ACTA, 1994, 77 (08) : 2117 - 2124
  • [45] Quantum-chemical investigation of the structure and electronic absorption spectra of electroluminescent zinc complexes
    Minaev, B. F.
    Baryshnikov, G. V.
    Korop, A. A.
    Minaeva, V. A.
    Kaplunov, M. G.
    OPTICS AND SPECTROSCOPY, 2013, 114 (01) : 30 - 40
  • [46] QUANTUM-CHEMICAL INVESTIGATION OF THE STRUCTURE OF THE ACETATE GROUP IN POLYMERS BY MEANS OF THE PCILO METHOD
    ALIG, I
    LOCHMANN, R
    WARTEWIG, S
    ACTA POLYMERICA, 1984, 35 (07) : 493 - 497
  • [47] QUANTUM-CHEMICAL INVESTIGATION OF THE ELECTRONIC AND SPATIAL STRUCTURE OF THE ORTHOSILICIC ACID POLYCONDENSATION PRODUCTS
    CHUIKO, AA
    BELETSKII, IP
    GORLOV, II
    DOKLADY AKADEMII NAUK SSSR, 1988, 303 (05): : 1192 - 1196
  • [48] QUANTUM-CHEMICAL INVESTIGATION OF SPATIAL AND ELECTRONIC-STRUCTURE OF VERDAZYL AND ITS DERIVATIVES
    MARKOVSKY, LN
    POLUMBRIK, OM
    NESTERENKO, AM
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 (04) : 891 - 895
  • [49] A Quantum-Chemical Investigation of the Geometry and NMR Chemical Shifts of Bilirubin
    T. Metzroth
    M. Lenhart
    J. Gauss
    Applied Magnetic Resonance, 2008, 33 : 457 - 467
  • [50] Structure and dynamics of acrolein in 1,3(π,π*) excited electronic states: A quantum-chemical study
    Bokareva, O. S.
    Bataev, V. A.
    Pupyshev, V. I.
    Godunov, I. A.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 73 (04) : 654 - 662
12345