1. Molecular orbital theory vs Valence bond theory
1.1. Bonding. Bonding types
1.2. Valence bond and molecular orbital bond approach
2. Qualitative description of bonding: Orbital diagrams
2.1. Orbital energy diagrams. Molecular symmetry.
2.2. Natural Bond Orbitals and Natural Population Analysis
2.3. Frontier orbitals and Woodward-Hoffmann rules
3. Computational tools for the electronic description of molecules
3.1. The exchange-correlation density
3.2. The definition of an Atom within a Molecule. Type of atoms
3.3. The Quantum Theory of Atoms in Molecules (QTAIM).
3.4. Population analysis, bond orders and valences.
3.5. Multicenter indices.
3.6. Oxidation state and local spin analyses.
4. Aromaticity and aromaticity indices
4.1. Aromaticity. Definition and state-of-the art
4.2. New aromatic molecules
4.3. Classical aromaticity indices
4.4. Electronic indices.
A total mark over 50% is necessary to pass the course.
Criteris específics de la nota «No Presentat»:
It will be considered "NO PRESENTAT" if the student presents neither the written research work nor the oral presentation.