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Structural Analysis

Code 11125
Year 1
Semester S1
ECTS Credits 6
Workload PL(30H)/T(30H)
Scientific area Chemistry
Learning outcomes This UC aims to complete structural analysis methods used for the identification of organic compounds, including UV / Vis, IR, Raman, NMR, solid state NMR, and mass spectroscopic and X-ray diffraction. At the end of UC students should know confirm the existence of chromophores by UV / Vis; acquire more data and input the same databases for new methods by IR spectroscopy to ascertain using Raman spectroscopy in the analysis of materials used in industry; namely using NMR spectroscopy for quantitative analysis; use solid NMR as a non-destructive method of analysis as medicines; know how to use mass spectrometry as a complementary method of structure determination; and to use the X-ray diffraction as a complementary method of structural characterization of the substances from their diffractograms.
Syllabus 1 - UV/Vis spectroscopy: Sample preparation and spectrum registration; Chromophores; Applications of UV / Vis spectroscopy; Bats methods2 - IR and RAMAN: Fundamentals and selection rules; Computer data processing in IR spectroscopy; Quantitative IR Spectroscopy; Raman spectroscopy3 - NUCLEAR MAGNETIC RESONANCE (NMR) SPECTROSCOPY: NMR Principles; Quantitative NMR; Solid State NMR; Analysis of drug constituents; Drug NMR analysis; Characterization by NMR of polymers and natural products:4 - MASS SPECTROMETRY: Key fragmentation reactions of organic compounds; Thermal reactions in the mass spectrometer; Mass spectra of impure samples and mixtures thereof; Other ionization methods. 5 - X-ray Diffraction: Introduction; Methods of characterization Laue, Bragg and Debye-Sherrer; Single crystal growth techniques; Determination of the crystal structure and chemical analysis.
Main Bibliography 1. Bibliografia principal
- Holzgrabe, U., Diehl B., Wawer, I. “NMR Spectroscopy in Pharmaceutical Analysis” (2008), Elsevier, Netherlands
- Balci, M., “Basic 1H- and 13C-NMR Spectroscopy” (2005), Elsevier, Netherlands
- Anderson, R.J. et al “Organic Spectroscopic Analysis” (2004), RSC, UK
2. Bibliografia complementar
- Shriner, R.L., Hermann, C.K.F., Morrill, T.C., Curtin, D.Y., “The Systematic Identification of Organic Compounds” (2004) 8th Ed.; John Wiley & Sons.
- Maurer, H.H., Pfleger, K., Weber; A. A., “Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites” (2011). Wiley – VCH.
- Cullity, B.D., “Elements of X-ray Diffraction” (1978), 2nd Ed, Addison-Wesley, Reading, MA.
- Figueiredo Gomes, C.S., “Raios X no Estudo de Materiais” (1979), Universidade de Aveiro.
- Dann, S.E., “Reactions and Characterization of Solids” (2000), Royal Society of Chemistry
Language Portuguese. Tutorial support is available in English.
Last updated on: 2015-04-13

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