کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404764 | 1501698 | 2016 | 6 صفحه PDF | دانلود رایگان |
• First crystal structure of a mer [Mn(β-diketonato)3] complex.
• Crystal structure of Mn(III) with tetragonal elongated Jahn-Teller distortion.
• DFT geometries of one fac and three mer [Mn(CF3COCHCOC4H3S)3] isomers.
The solid state crystal data of a mer isomer of the [Mn(CF3COCHCOC4H3S)3] complex, [Mn(tfth)3], exhibits elongation Jahn-Teller distortion (elongation of the metal-ligand bonds along the z-axis and shortening of the metal-ligand bonds along both the x and y-axes). Density functional theory calculations (DFT) show that one fac and three mer isomers of [Mn(tfth)3] can exist. The difference between the three mer isomers of [Mn(tfth)3] is that the Jahn-Teller elongation of the two trans axial Mn-O bonds along the z-axis occur along three different Otfth-Mn-Otfth bonds. DFT calculations further show that the ground state geometry of all the [Mn(tfth)3] isomers exhibits elongation Jahn-Teller distortion.
Structure of [Mn(CF3COCHCOC4H3S)3] isomers.Figure optionsDownload as PowerPoint slide
Journal: Journal of Molecular Structure - Volume 1119, 5 September 2016, Pages 48–53