Předmět Chemical Bond Theory (C9545)
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Další informace
Cíl
Students should gain insight toward chemical bond and theories describing this sophisticated but necessary cornerstone of chemistry. They should be able to perform bonding analysis and interpret their results within the context of the quantum theory of atoms in molecules, QTAIM, by the end of semester.
Osnova
1) History of chemical bond since the advent of modern chemistry to Heitler-London interpretation of chemical bond; where to draw a line!2) Classical concept of bonding, Lewis model and its limitations, polar bonds, dative bonds.3) Bond properties; bond length, bond order, bond energy, dipole moment.4) Quantum chemical models of bonding; VB vs. MO theories.5) Concept of electron pair from Lewis to modern views, VSEPR theory and Bent rule.6) Quantum Theory of Atoms in Molecules (QTAIM); how to define an atom within a molecule.7) Molecular structure from Lewis to QTAIM; concept of bond pass and critical points, unusual molecular structures, non-nuclear maxima and united atoms.8) Atomic properties in QTAIM; topology of an atom, atomic volume, atomic charge and energy, concept of localization/delocalization and their relation with covalency.9) Controversial bonds and concept of local bonding in high energy species; controversy of H-H bonding.10) Beyond electron density; magnetic properties of atoms in a molecule.11) Working with AIMAll suite of programs for analyzing the electron density.12) Interpretation of QTAIM parameters.13) Interpretation of QTAIM parameters.
Literatura
GILLESPIE, Ronald J. a Paul L. A. POPELIER. Chemical bonding and molecular geometry :from Lewis to electron densities. Edited by Petr C. Ford. Oxford: Oxford University Press, 2001. 267 s. ISBN 0-19-510496-X. info
Garant
prof. RNDr. Radek Marek, Ph.D.
Vyučující
Cina Foroutannejad, Ph.D.