The use of Raman and infrared spectroscopy in determining the space symmetry group among the groups with the same rules of systematic absence in the diffraction patterns: Some basic principles and applications

Abstract

Raman spectroscopy and infrared (IR) spectroscopy can be used in the determination of the structural organization of crystals from the short-range order (IR) to the mid-and far-range orders (Raman). Among the 230 possible crystal space groups, only 61 can unambiguously be determined by X-ray diffraction. In other cases, from two to five space groups are characterized by unified diffraction extinction rules. The symmetry of the active irreducible representations of vibrations in IR, Raman, and hyper-Raman (HR) spectra for all crystallographic systems are systematized, and cases are indicated where the ambiguity in the assignment of crystal structures to the space groups with unified diffraction extinction rules can be overcome. The refinement of a space group of a mineral by analyzing the selection rules from IR and Raman spectra is discussed, and some examples are considered, including nontronite, kladnoite, and ugrandite.

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

“…The computed vibrational modes aid the assignment of the characteristic vibration like C–H, C=O, C–O and C=C bonds. These essential normal vibrational modes of IDPC are both IR- and Raman-active though with different intensities, indicating their change in dipole moment and polarizability on absorption of appropriate energy 100 , 101 . The vibrational frequencies between 2978 – 3175 cm −1 are assigned the C–H stretch.…”

Tribute to Derek Long: An instant snapshot of the development of Raman spectroscopy and its application in the fields of instrumentation and methodology, solid‐state materials, cultural heritage, DFT modeling and applications in biology, microbiology, and medicine

“…The contribution of Moroz and Edwards ( The use of Raman and infrared spectroscopy in determining the space symmetry group among the groups with the same rules of systematic absence in the diffraction patterns: some basic principles and applications , V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Russia and University of Bradford, UK) [ 16 ] is on the use of Raman and infrared spectroscopy in determining the space symmetry group to complete information obtained by crystallographic methods. Indeed, among the 230 possible crystal space groups, only 61 can unambiguously be determined by X‐ray diffraction.…”