Quantum-chemical study of manganese(II) diketonate adducts with diimine

被引：0
|
作者：
A. G. Starikov
A. A. Starikova
V. I. Minkin
机构：
[1] Southern Federal University,Institute of Physical and Organic Chemistry
[2] Russian Academy of Sciences,Southern Scientific Center
来源：
Doklady Chemistry | 2015年 / 463卷
关键词：
Density Functional Theory; Acac; High Spin; DOKLADY Chemistry; Spin Density Distribution;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Complexation of MnII diketonates with α-diimine has been studied by the density function theory method (B3LYP*/6-311++G(d, p)). The ground state of the manganese acetylacetonate adduct contains the high-spin MnIII atom and the redox-active ligand in the radical anion form. The isomer containing MnII is destabilized by 4.0 kcal mol−1, which predicts valence tautomerism.
引用
收藏
页码：211 / 214
页数：3
相关论文
共 50 条
  • [1] Quantum-chemical study of manganese(II) diketonate adducts with diimine
    Starikov, A. G.
    Starikova, A. A.
    Minkin, V. I.
    DOKLADY CHEMISTRY, 2015, 463 : 211 - 214
  • [2] Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton: A quantum-chemical study
    Semenov, S. G.
    Sigolaev, Yu. F.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2006, 76 (04) : 580 - 582
  • [3] Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton: A quantum-chemical study
    S. G. Semenov
    Yu. F. Sigolaev
    Russian Journal of General Chemistry, 2006, 76 : 580 - 582
  • [4] Quantum-Chemical Study on Calcium(II) Chelates with Ouabagenin
    Rogachevskii, I. V.
    Lopatina, E. V.
    Penniyainen, V. A.
    Kipenko, A. V.
    Krylov, B. V.
    RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2011, 47 (01) : 131 - 139
  • [5] Quantum-chemical study on calcium(II) chelates with ouabagenin
    I. V. Rogachevskii
    E. V. Lopatina
    V. A. Penniyainen
    A. V. Kipenko
    B. V. Krylov
    Russian Journal of Organic Chemistry, 2011, 47 : 131 - 139
  • [6] Quantum chemical study of pyridine addition to Ni(II) β-diketonate complexes
    A. G. Starikov
    R. M. Minyaev
    A. A. Starikova
    V. I. Minkin
    Russian Journal of Coordination Chemistry, 2010, 36 : 597 - 604
  • [7] Quantum chemical study of pyridine addition to Ni(II) β-diketonate complexes
    Starikov, A. G.
    Minyaev, R. M.
    Starikova, A. A.
    Minkin, V. I.
    RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 2010, 36 (08) : 597 - 604
  • [8] Quantum-chemical study of adducts of germanium halides with nitrogen-containing donors
    Davydova, E. I.
    Sevast'yanova, T. N.
    Suvorov, A. V.
    Frenking, G.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2006, 76 (04) : 545 - 553
  • [9] Quantum-chemical study of adducts of germanium halides with nitrogen-containing donors
    E. I. Davydova
    T. N. Sevast’yanova
    A. V. Suvorov
    G. Frenking
    Russian Journal of General Chemistry, 2006, 76 : 545 - 553
  • [10] Quantum-Chemical Study of the Adducts of Silicon Halides with Nitrogen-containing Donors: I. Adducts with Ammonia
    A. Yu. Timoshkin
    T. N. Sevast'yanova
    E. I. Davydova
    A. V. Suvorov
    H. F. Schaefer
    Russian Journal of General Chemistry, 2002, 72 : 1576 - 1585
12345