1. Experimental methods for structural and spectroscopic determinations
1.1. Molecular structure determination
1.1.1. Nuclear Magnetic Resonance (NMR)
1.1.2. Mass Spectrometry (MS)
1.1.3. Infrared Spectroscopy (IR)
1.2. Determination of electronic properties of transition-metal compounds
1.2.1. UV-VIS Spectroscopy
1.2.2. Electronic Paramagnetic Resonance (EPR)
1.2.3. Mössbauer Spectroscopy
2. Basic computational methods for structural and spectroscopic determination
2.1. Molecular modeling of main-group and transition-metal compounds
2.1.1. Basis sets. Effective core potentials
2.1.2. Empirical dispersion corrections
2.1.3. Convergence of KS-DFT equations. Spin contamination. Broken-symmetry calculations
2.1.4. Exploring potential energy surfaces. Minima and transition state characterization.
2.2. Calculation of molecular properties
2.2.1. IR and Raman spectra. Vibrational analysis
2.2.2. NMR shielding constants and spin-spin couplings
During the course continuous evaluation exercises and case studies will be performed and the students will be asked to do a presentation integrating computational and experimental knowledge.
Failure to attend or delivery any of the evaluation exercises will result in a zero for the corresponding part of the total mark.
The subject will only be qualified as "No presentat" when the student has not attended any of the avaluation exercises or has only attended the first exercise (see the specific criteria for the qualification of "No presentat").
The minimum pass mark will be 5.0 out of 10.
If fraudulent activity is detected (use of information without authorisation, use of false information, use of unauthorised devices, impersonation, total or partial plagiarism, purchase and sale of tests, practicums and assignments, etc.) in any exercise required in the evaluation of a subject, it will result in a fail being given for the subject, independently of the disciplinary process that may be followed against the offending student.
Criteris específics de la nota «No Presentat»:
The subject will only be qualified as "No presentat" when the student has not attended any of the avaluation exercises or has only attended the first exercise.
Students who take the single assessment ("Avaluació única") will have as their only assessment activity an exam which will consist of applied questions and problems from the whole syllabus. The minimum mark of this exam to pass the subject must be 5.0 out of 10.
Requisits mínims per aprovar:
A minimum grade of 5.0 out of 10 must be obtained to pass the subject.