Second European Symposium on Chemical Bonding Oviedo, September 3rd to 7th, 2018

School on Quantum Chemical Topology

Programme

09:00 - 10:00 Topological Concepts.
(E. Matito)

1.- Electron density and pair densities

  • Definitions: density, pair density and conditional pair density.
  • Born's Interpretation.
  • Averages: electron and electron-pair populations.
  • Variance and covariance: electron localization and delocalization.
2.- Real space atomic partitions

  • The Atom and the Atom in the Molecule.
  • Quantum Theory of Atoms in Molecules.
    • Topological analysis of the electron density.
    • The Laplacian of the electron density.
  • Other partitions (to be covered in detail by Eloy Ramos).
3.- Population analysis

  • Electron population and atomic charge.
  • The atomic overlap matrix.
  • Localization and delocalization indices.
10:00 - 11:00 EOS / Local Spin
(P. Salvador)

1.- Additional tools for electron distribution analysis

2.- Local Spin

  • Partitioning the expectation value of the spin square operator
3.- Effective atomic orbitals and effective oxidation states

  • Practical applications
11:00 - 11:30 Coffee
11:30 - 13:30 AIMAll and EOS Software
(E. Matito, P. Salvador)
13:30 - 15:30 Lunch
15:30 - 17:00 QTAIM / IQA
(García-Revilla, Pendás)

1.- Context of QTAIM in the study of electronic structure and reactivity (intro)

2.- Molecular graphs

3.- Atomic properties

4.- Topological descriptors of reactivity

  • Local descriptors.
  • Atomic properties (charge, energy, multipoles, etc).
  • Non-local descriptors.
5.- Energy decompositions: IQA

  • IQA.
17:00 - 17:30 Coffee
17:30 - 19:00 Practical Session

Applications to the characterization of molecular structure, reactivity and chemical interactions in:

  • Organic systems.
  • Organometallic systems.
  • Systems of biologic and medical interest.
09:00 - 10:00 Restricted Space Partitioning
(M. Kohout)

1.- Restricted space partitioning: mathematical apparatus

2.- Electron Localizatbility Indicators: ELI-D and ELI-q

3.- From non-correlated to correlated descriptions.

10:00 - 11:00 Beyond QTAIM partitioning
(E. Ramos-Córdoba)

1.- What Is an Atom in a Molecule?

  • a) Hilbert-space partitioning Mulliken population analysis
  • b) Löwdin population analysis
2.- Real-space partitioning

  • a) Hirshfeld and Hirshfeld-iterative
  • b) Becke (fuzzy atoms), Becke-ρ, Topological Fuzzy Voronoi Cells (TFVC)
11:00 - 11:30 Coffee
11:30 - 12:30 ELF
(B. Silvi)

1.- Representations of matter in Chemistry: The hypothesis of electron groups

2.- Regions of minimum variance

3.- Localization functions and dynamic systems

4.- The basins of ELF and the synaptic order

5.- Properties of basis: populations and covariances

6.- Characterization of chemical bonds

7.- Evolution of chemical bonds in chemical reactions

12:30 - 13:30 Bond Evolution Theory
(V. Polo)

1.- Thom's catastrophe theory and the evolution of the topology of ELF.

  • a) Application in the determination of the mechanism of chemical reactions
2.- ELF structural stability domains and electron pair rearrangements

  • a) Multiple bond forming/breaking processes.
  • b) Ring closures.
  • c) Creation/annihilation of lone pairs.
  • d) Transformation of C-C multiple bonds into single bonds.
13:30 - 15:30 Lunch
15:30 - 17:00 ELF Practical Session
17:00 - 19:00 ESCB2 RECEPTION

Faculty of Chemistry of Oviedo

Venue

School on Quantum Chemical Topology will take place at the Faculty of Chemistry of University of Oviedo.

LOCATION:
C/ Julián Clavería 8
33006 Oviedo
Asturias, Spain

image

Ovida Residence

Lodging Information

A number of rooms in the OVIDA residence have been reserved to participants of the Quantum Chemical Topology School. The price in OVIDA includes accomodation, breakfast and lunch both during the school and the ESCB2 symposium. Since the number of rooms is limited, we invite you to book them well in advance.

Those participants wishing to book their accomodation at the OVIDA residence should write an e-mail to info@ovida.es with the following subject: “ESCB2 SCHOOL participant” stating that they would prefer such an option.

PRICES:

  • Single room (only 5 rooms available): 39 €
  • Double room (only 10 rooms available): 48 €

Accommodation + Breakfast + Lunch VAT included. Net prices.

WEB:
www.ovida.es/Estudiantes.asp?T=12

image

 

 

How to arrive from Ovida Residence to Faculty of Chemistry?

450 metres / 7 minutes walking

 

 

image