X-Ray Diffraction and DFT Calculation Elucidation of the Jahn– Teller Effect Observed in Mn(dibenzoylmethanato)_3

Roxanne Freitag; Theuns J. Muller; Jeanet Conradie

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X-Ray Diffraction and DFT Calculation Elucidation of the Jahn– Teller Effect Observed in Mn(dibenzoylmethanato)_3

机译：Mn（二苯甲酰甲基甲烷）_3的Jahn-Teller效应的X射线衍射和DFT计算阐明

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The crystal structure of Mn(dibenzoylmethanato) 3, solved by X-ray diffraction at 100 K, showed elongation Jahn–Teller distortion, i.e. elongation of the two Mn–O bonds along the z-axis. DFT calculations were used to understand and visualize the elongation and compression Jahn–Teller distortion of Mn(dibenzoylmethanato)_3.

机译：Mn（二苯甲酰甲基甲烷）3的晶体结构在100 K处通过X射线衍射解析，显示出Jahn–Teller变形伸长，即，两个Mn–O键沿z轴伸长。 DFT计算用于理解和可视化Mn（dibenzoylmethanato）_3的伸长和压缩Jahn-Teller变形。

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《Journal of chemical crystallography》 |2014年第7期|共8页
作者
Roxanne Freitag; Theuns J. Muller; Jeanet Conradie;
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正文语种 eng
中图分类晶体学;
关键词
Jahn–Teller effect; Manganese(III); Dibenzoylmethanato; DFT calculations;

机译：Jahn–Teller效应;锰（III）;二苯甲酰甲烷;DFT计算;

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1. X-Ray Diffraction and DFT Calculation Elucidation of the Jahn– Teller Effect Observed in Mn(dibenzoylmethanato)_3 [J] . Roxanne Freitag, Theuns J. Muller, Jeanet Conradie Journal of chemical crystallography . 2014,第7期

机译：Mn（二苯甲酰甲基甲烷）_3的Jahn-Teller效应的X射线衍射和DFT计算阐明
2. Elucidating the Nature of Pseudo Jahn-Teller Distortions in Li_xMnPO4: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy [J] . L. R J. Piper, N. F. Quackenbush, S. Sailis The journal of physical chemistry, C. Nanomaterials and interfaces . 2013,第20期

机译：阐明Li_xMnPO4中伪Jahn-Teller失真的性质：将密度泛函理论与软硬X射线光谱学相结合
3. X-ray absorption and neutron diffraction studies of (Sr _(1-x)Ce_x)MnO_3: Transition from coherent to incoherent static Jahn-Teller distortions [J] . Zhang Z., Kennedy B.J., Howard C.J., Journal of Physics. Condensed Matter . 2010,第44期

机译：（Sr _（1-x）Ce_x）MnO_3的X射线吸收和中子衍射研究：从相干到非相干静态Jahn-Teller畸变的转变
4. Pseudo Jahn-Teller Distortion of High-Spin Fe(III)(Cl)octaethylporphyrin as Studied by Single-Crystal CW-ESR/ENDOR Spectroscopy and DFT Calculations [C] . Nobuyuki Mori, Chika Kawashima, Takahisa Nishio Asia-Pacific EPR/ESR Symposium . 2006

机译：由单晶CW-ESR / ender光谱和DFT计算研究的高旋转Fe（III）（CL）octraethylyrin的伪jahn-terner畸变
5. A ONE-MODE INTERMEDIATE-COUPLING JAHN-TELLER CALCULATION FOR AN ORBITAL DOUBLET IN CUBIC SYMMETRY. [D] . HOFFMAN, JOHN RUSSELL. 1983

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7. Elucidating the Crystal Structure of dl-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations [O] . Colan E. Hughes, Ines Boughdiri, Clément Bouakkaz, 2017

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X-Ray Diffraction and DFT Calculation Elucidation of the Jahn– Teller Effect Observed in Mn(dibenzoylmethanato)_3

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