KE804: Spectroscopy and structural chemistry (10 ECTS)

STADS: 10002901

Level
Master's level course

Teaching period
The course begins in the autumn semester and continues in the spring semester.
2nd and 3rd quarter.

Teacher responsible
Email: pwj@ifk.sdu.dk

Additional teachers
ugn@ifk.sdu.dk
adb@ifk.sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
None

Academic preconditions:
Bachelor’s degree in Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences, Nanobioscience or Chemical Engineering.

Additional prerequisites: KE503 Symmetry and KE524 Quantum Chemistry, alternatively KE818 Supplementary Course in Quantum Chemistry and Symmetry, are assumed known.

Course introduction
Aim of the course is to teach the students the theoretical background and applications of structural characterization techniques used in chemistry.

Expected learning outcome
At the end of the course the student is expected to be able to:

• Classify molecules with regard to point group and rotot type.
• Predict electronic spectra for diatomic molecules and rotational and vibrational spectra for all molecules from molecular symmetry and selection rules
• Do calculations involving the relation between rotational spectra and molecular structure
• Calculate the distribution of normal modes of vibrations in the various symmetry species and predict the spectral activity
• Determine the electronic configuration and term symbol for diatomic molecules and to apply electronic selection rules.
• Identify and analyse spin systems
• Explain the principles of 2D NMR spectroscopy
• Apply NMR spectroscopy to obtain structural information
• Describe the crystal structures of molecular materials using the concepts of lattices, unit cells and symmetry.
• Describe in detail the relationship between a molecular crystal and its X-ray diffraction pattern, distinguishing between features concerning the geometry of a diffraction pattern and features concerning the intensities of the diffracted X-rays.
• Describe the general principles behind the solution and refinement of crystal structures from single-crystal X-ray diffraction data.

Subject overview

• Optical spectroscopy
  
  • Experimental methods and theoretical background for rotational, vibrational and electronic spectroscopy
  • Rotational-, vibrational- and electron spectroscopy applied to the study of molecular structure and dynamics
• NMR spectroscopy
  
  • Spin systems, strong and weak coupling, including AB and ABX
  • Relaxation, NOE and dynamic NMR
  • Pulse sequences and the vector model
  • Principles of 2D NMR and its applications
• NMR of “other” nuclei, including 15N and 31P,
• X-Ray diffraction
  
  • Description of molecular crystals (lattices, unit cells and symmetry)
  • The relationship between a molecular crystal and its X-ray diffraction pattern
  • The significance of crystallographic results and their relation to results from other characterisation techniques
• Project

Literature

• J.M. Hollas: Modern Spectroscopy, 4. udgave. J. Wiley 2004.
• Horst Friebolin: Basic One- and Two-Dimensional NMR Spectroscopy, Wiley-VCH.ISBN-nr.: 978-3-527-31233..
• A. D. Bond: Noter: Structure Determination By X-Ray Diffraction, Købes i Studenterboghandelen. .

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
(a) 3 small project reports. Passed/not passed, internal marking by lecturer.
Approval of the projects is a prerequisite for participating in the written exam.
(b) A 4 hour written exam at the end of 3rd quarter. Danish 7-point marking scale, external examiner.
Reexamination after 4th quarter.

Expected working hours
The teaching method is based on three phase model.

Forelæsninger, antal timer 60.
Eksaminatorietimer/opgaveregning, antal timer 28.
Educational activities

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.