- 作者: 王瑜 ; 翁春和 ; 李立偉 等
- 作者服務機構: 台灣大學化學系
- 中文摘要: The electron density distribution of KMnO/sub 4/ is studied by the X-ray diffraction method. Potassium permanganate crystalizes in an orthorhombic space group Pbnm with cell parameters a=7.3661(7), b=9.0610(9), c=5.6458(3).ANG. Z=4. The molecular symmetry is C/sub s/ with the Mn atom and two oxygen atoms located on the plane perpendicular to the c-axis. A set of accurate diffraction data were measured at 115K. Subsequent refinements and Fourier syntheses were performed. The electron density distribution is expressed in terms of the deformation density. The Mn-O bondings are well characterized, the lone pair electron density at the oxygen atoms is also observed. The density near the Mn nucleus seems to be very sensitive to changes of the scale factor and extinction coefficient. Several types of extinction corrections were made. The features of the Mn-O bond are comparable to the theoretical density calculated at the ab-initio level, and to the experimental density of the isoelectronic compound K/sub 2/CrO/sub 4/. However, the experimental density of KMnO/sub 4/ is not so well reproduced in the vicinity of Mn nucleus.
- 英文摘要: --
- 中文關鍵字: Electron Density Distribution; Permanganate; X-Ray Diffraction Method; Deformation
- 英文關鍵字: 電子密度分布;高錳酸;X-射線繞射法;變形