C9545 Chemical Bond Theory

Faculty of Science
Spring 2019
Extent and Intensity
2/0/0. 2 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
Teacher(s)
Cina Foroutannejad, Ph.D. (lecturer)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: National Centre for Biomolecular Research – Faculty of Science
Timetable
Mon 18. 2. to Fri 17. 5. Tue 13:00–14:50 C04/211
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
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.
Syllabus
  • 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.
Literature
  • GILLESPIE, Ronald J. and 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 019510496X. info
Teaching methods
Lectures, discussions.
Assessment methods
Oral exam.
Language of instruction
English
Further Comments
Study Materials
The course is also listed under the following terms Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2020.
  • Enrolment Statistics (Spring 2019, recent)
  • Permalink: https://is.muni.cz/course/sci/spring2019/C9545