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Molecular Orbital Theory - A Brief Review

Molecular Orbital Theory - A Brief Review. What is an Atomic Orbital?. Heisenberg Uncertainty Principle states that it is impossible to define what time and where an electron is and where is it going next. This makes it impossible to know exactly where an electron is traveling in an atom.
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Molecular Orbital Theory- A Brief ReviewWhat is an Atomic Orbital?
  • Heisenberg Uncertainty Principle states that it is impossible to define what time and where an electron is and where is it going next. This makes it impossible to know exactly where an electron is traveling in an atom.
  • Since it is impossible to know where an electron is at a certain time, a series of calculations are used to approximate the volume and time in which the electron can be located. These regions are called Atomic Orbitals. These are also known as the quantum states of the electrons.
  • Only two electrons can occupy one orbital and they must have different spin states, ½ spin and – ½ spin (easily visualized as opposite spin states).
  • s and p Atomic Orbitals
  • These are some examples of atomic orbitals:
  • s orbital: (Spherical shape) There is one S orbital in an s subshell. The electrons can be located anywhere within the sphere centered at the atom’s nucleus.
  • p Orbitals: (Shaped like two balloons tied together) There are 3 orbitals in a p subshell that are denoted as px, py, and pz orbitals. These are higher in energy than the corresponding s orbitals.
  • Electron Configuration
  • Every element is different.
  • The number of protons determines the identity of the element.
  • All chemistry is done at the electronic level (that is why electrons are very important).
  • Electronic configuration is the arrangement of electrons in an atom. These electrons fill the atomic orbitals
  • Electron Configuration of Li
  • The arrows indicate the value of the magnetic spin (ms) quantum number (up for +1/2 and down for -1/2)
  • The occupancy of the orbitals would be written in the following way:
  • 1s22s1http://wine1.sb.fsu.edu/chm1045/notes/Struct/EConfig/Struct08.htmElectron Configurations and Box DiagramsWhat are Valence Electrons?
  • The valence electrons are the electrons in the last shell or energy level of an atom.
  • The lowest level (K), can contain 2 electrons.The next level (L) can contain 8 electrons.The next level (M) can contain 8 electrons.Carbon - 1s22s22p2  - four valence electrons Valence Bond Theory
  • Explains the structures of covalently bonded molecules
  • ‘how’ bonding occurs
  • Principles of VB Theory
  • Bonds form from overlapping atomic orbitals and electron pairs are shared between two atoms
  • A new set of hybridized orbitals can form
  • Lone pairs of electrons are localized on one atom
  • Molecular Orbital (MO) Theory
  • Explains the distributions and energy of electrons in molecules
  • Useful for describing properties of compounds
  • Bond energies, electron cloud distribution, and magnetic properties
  • Basic principles of MO Theory
  • Atomic orbitals combine to form molecular orbitals
  • Molecular orbitals have different energies depending on type of overlap
  • Bonding orbitals (lower energy than corresponding AO)
  • Nonbonding orbitals (same energy as corresponding AO)
  • Antibonding orbitals (higher energy than corresponding AO)
  • Formation of Molecular Orbitals
  • Recall than an electron in an atomic orbital can be described as a wave function utilizing the Schröndinger equation. The ‘waves’ have positive and negative phases. To form molecular orbitals, the wave functions of the atomic orbitals combine. How the phases or signs combine determine the energy and type of molecular orbital.
  • Formation of Molecular Orbitals
  • Bonding orbital – the wavefuntions are in-phase and overlap constructively (they add).
  • Bonding orbitals are lower in energy than AOs
  • Antibonding orbital – the wavefunctions are out-of-phase and overlap destructively (they subtract)
  • Antibonding orbitals are higher in energy than the AO’s
  • When two atomic orbitals combine, one bonding and one antibonding MO is formed.Rules for Filling Electrons in Molecular Orbitals
  • Electrons go into the lowest energy orbital available to form lowest potential energy for the molecule.
  • The maximum number of electrons in each molecular orbital is two. (Pauli exclusion principle)
  • One electron goes into orbitals of equal energy, with parallel spin, before they begin to pair up. (Hund's Rule.)
  • Molecular Orbital Diagram
  • In atoms, electrons occupy atomic orbitals, but in molecules they occupy similar molecular orbitals which surround the molecule.
  • The two 1s atomic orbitals combine to form two molecular orbitals, one bonding (σ) and one antibonding (σ*).
  • Each line in the diagram represents an orbital.
  • The electrons fill the molecular orbitals of molecules like electrons fill atomic orbitals in atoms
  • This is an illustration of molecular orbital diagram of H2.
  • Notice that one electron from each atom is being “shared” to form a covalent bond.
  • Molecular Orbital Diagram (H2)Energy Diagram for Sigma Bond Formation by Orbital OverlapExamples of Sigma Bond FormationOverlap of 2px OrbitalsOverlap of 2py & 2pzOrbitalsMO Diagram for O2Bond Order and Bond StabilityA bond order equal to zero indicates that there are the same number of electron in bonding and antibonding orbitalsThe greater the bond order, the more stable the molecule or ion. Also, the greater the bond order, the shorter the bond length and the greater the bond energy. Heteronuclear Diatomic Molecules
  • Molecular orbital diagrams for heteronuclear molecules have skewed energies for the combining atomic orbitals to take into account the differing electronegativities.
  • The more electronegative elements are lower in energy than those of the less electronegative element.
  • Energy Level Diagram for NOThe Energy Level Diagram for HFMolecular Orbital Diagram (CH4)Molecular Orbital Diagram (H2O)
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