Lecture

Molecular Orbitals: Bonding and Hybridization

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In course

MSE-486: Organic electronic materials

This course will introduce students to the field of organic electronic materials. The goal of this course is to discuss the origin of electronic properties in organic materials, charge transport mechanisms, chemical synthesis, materials processing, and dev ...

Description

This lecture covers the transition from atomic orbitals to molecular orbitals, explaining the Hamiltonian operator that describes the total energy of quantum systems. It delves into the Schrödinger equation, approximations to solve it, quantum numbers, electronic configurations, and valence electrons. The lecture also explores the VSEPR model, valence bond theory, hybridization, and the molecular orbital theory for covalent bonds. It discusses the formation of single and multiple carbon-carbon bonds, molecular orbital energy diagrams, and the complementarity of valence bond and molecular orbital theories. The presentation concludes with a detailed explanation of the molecular orbital view of double and triple carbon-carbon bonds, including rotational symmetry and energy diagrams.

Instructor

Holger Frauenrath

Holger Frauenrath (born in Aachen, Germany) studied chemistry at RWTH Aachen , Germany from 1992 to 1997, with a focus on synthetic organic chemistry. He performed his PhD thesis from 1998 to 2001 in the research group of Prof Hartwig Höcker at RWTH Aachen, working on a project related to the stereospecific polymerization of methacrylates as well as their copolymerization with olefins using zirconocene catalysts. Holger Frauenrath then joined the group of Prof. Sam Stupp at Northwestern University , Evanston, IL, USA, as a postdoctoral fellow supported by a Feodor Lynen fellowship of the Alexander von Humboldt Foundation . His postdoctoral research projects were centered around the supramolecular self-assembly of rod-coil molecules. Holger Frauenrath returned to Germany in 2003 and started to build his own research group at FU Berlin, funded with an Emmy Noether Grant from the German Science Foundation . In 2005, the research group moved to the Department of Materials at ETH Zurich , Switzerland, where it became a scientifcally independent part of the Polymer Chemistry Group led by Prof. A. Dieter Schlüter . Holger Frauenrath obtained his Habilitation from ETH Zurich in 2009. In 2009, Holger Frauenrath has been appointed as a professor at the Institute of Materials (IMX) of the Ecole Polytechnique Federale de Lausanne (EPFL) , Switzerland, building the new Laboratory of Macromolecular and Organic Materials (LMOM) . In the same year, Holger Frauenrath was received the prestigious European Research Council (ERC) Starting Investigator grant.

Official source

Ontological neighbourhood

Chemistry

Inorganic chemistry: Coordination chemistry

Computational chemistry: Topics in computational chemistry

Related concepts (32)

Molecular orbital theory

In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.

Molecular orbital

In chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.

Covalent bond

A covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.

Linear combination of atomic orbitals

A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.

VSEPR theory

Valence shell electron pair repulsion (VSEPR) theory (ˈvɛspər,_vəˈsɛpər , ), is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. It is also named the Gillespie-Nyholm theory after its two main developers, Ronald Gillespie and Ronald Nyholm. The premise of VSEPR is that the valence electron pairs surrounding an atom tend to repel each other. The greater the repulsion, the higher in energy (less stable) the molecule is.

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