The principal of crystal and molecular structure determination by X-ray diffraction method is introduced. Practice and exercise for crystal structure determination are also carried out in order to understand the practical aspect of the method.
Crystal structure analysis deals with solid-state or crystalline-state of materials by determining accurate molecular and crystal structure. The obtained structural data are not limited to determine the molecular structure, and are essential to understand the molecular and aggregation properties based on the structure. Thus, in this lecture, the principal and method for crystal structure analysis. In the first half, the principal is focused. X-ray diffraction by crystalline lattice, and concept of structure factor and electron density calculation are introduced in the first place. Also, symmetry of crystal including translation symmetry is explained. In the later half, practical analysis method is focused such as space group determination, direct method for initial structure determination, crystallographic least-squares, presenting the structure. Finally, practice of crystal structure analysis is planned which leads understanding of the latest method.
The understanding of X-ray diffraction and crystal structure analysis techniques, especially how to derive the structure factor and how electron density of crystal is calculated by Fourier synthesis. Symmetry in crystal, how it is presented. Practice of crystal structure determination.
Crystal structure, Molecular structure, X-ray, Structure analysis, X-ray diffraction
|Intercultural skills||Communication skills||✔ Specialist skills||Critical thinking skills||✔ Practical and/or problem-solving skills|
Include exercises in lecture. Practical aspect session is scheduled in the later part.
|Course schedule||Required learning|
|Class 1||Crystal chemistry around our life||Find crystalline state material around our life. Understand how the properties are explained by their structure.|
|Class 2||Diffraction theory||Understanding of diffraction theory and phase difference.|
|Class 3||Atomic scattering factor and structure factor||Understanding of X-ray scattering by one atom and molecule.|
|Class 4||Diffraction condition||X-ray diffraction by unit cell. Diffraction condition.|
|Class 5||Fourier synthesis and electron density||How the electron density is calculated by Fourier synthesis. Understanding of phase problem.|
|Class 6||Symmetry element||Understanding of symmetry elements.|
|Class 7||Point group and crystal system||Understanding of symmetry in crystal|
|Class 8||Space group||Understanding of space group symmetry|
|Class 9||Calculation of structure factor||Derive extinction rule by structure factor calculation|
|Class 10||Crystal structure analysis||Understanding crystallisation method, diffractometer, and phase determination.|
|Class 11||Presentation of crystal structure||Understanding of several way to present crystal structure|
|Class 12||Practical aspect of X-ray diffraction measurement||Practical aspect of X-ray diffraction measurement|
|Class 13||Practiccal aspect of crystal structure solution||Practical aspect of crystal structure solution|
|Class 14||Practiccal aspect of crystal structure refinement||Practical aspect of crystal structure refinement|
Y. Ohashi. "Crystal structure analysis by X-ray and neutron" Tokyo Kagakudojin.
S. Ohba. "Introduction for X-ray crystal structure analysis" Kagakudojin. Other materials may be distributed in class
Understanding of crystal structure, structure analysis, related calculation method, and the application of structure. final exams (80%) and exercise problems (20%).