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    Molecular Orbital Theory

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    Yuni Rahma
    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals in molecules. When atoms bond, their atomic orbitals overlap and mix to form new molecular orbitals that encompass the whole molecule. Electrons then fill these molecular orbitals according to certain rules, leading to the formation of sigma and pi bonds between the atoms. Molecular orbital diagrams can represent this process, showing how bonding, non-bonding, and antibonding molecular orbitals are formed from the overlapping atomic orbitals.

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    Molecular Orbital Theory

    Uploaded by

    Yuni Rahma
    85 views26 pages
    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals in molecules. When atoms bond, their atomic orbitals overlap and mix to form new molecular orbitals that encompass the whole molecule. Electrons then fill these molecular orbitals according to certain rules, leading to the formation of sigma and pi bonds between the atoms. Molecular orbital diagrams can represent this process, showing how bonding, non-bonding, and antibonding molecular orbitals are formed from the overlapping atomic orbitals.

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    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals in molecules. When atoms bond, their atomic orbitals overlap and mix to form new molecular orbitals that encompass the whole molecule. Electrons then fill these molecular orbitals according to certain rules, leading to the formation of sigma and pi bonds between the atoms. Molecular orbital diagrams can represent this process, showing how bonding, non-bonding, and antibonding molecular orbitals are formed from the overlapping atomic orbitals.

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    Download as ppt, pdf, or txt
    85 views26 pages

    Molecular Orbital Theory

    Uploaded by

    Yuni Rahma
    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals in molecules. When atoms bond, their atomic orbitals overlap and mix to form new molecular orbitals that encompass the whole molecule. Electrons then fill these molecular orbitals according to certain rules, leading to the formation of sigma and pi bonds between the atoms. Molecular orbital diagrams can represent this process, showing how bonding, non-bonding, and antibonding molecular orbitals are formed from the overlapping atomic orbitals.

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    Molecular Orbital

    Theory
    Luis Bonilla
    Abel Perez
    University of Texas at El Paso
    Molecular Electronics, Chem
    5369

    Atomic Orbitals

    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, spin and spin
    (easily visualized as opposite spin states).
    Orbitals are grouped into subshells.
    This field of study is called quantum mechanics.

    Atomic Subshells

    These are some examples of atomic orbitals:

    S subshell: (Spherical shape) There is one S orbital in


    an s subshell. The electrons can be located anywhere
    within the sphere centered at the atoms nucleus.

    http://www.chm.davidson.edu/ronutt/che115/AO.htm

    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.

    http://www.chm.davidson.edu/ronutt/che115/AO.htm

    Atomic Subshells

    (contd)

    D Orbitals: The d subshell is divided into 5 orbitals (d


    ( xy,
    dxz, dyz, dz2 and dx2-y2). These orbitals have a very complex
    shape and are higher in energy than the s and p orbitals.

    Electronic Configuration

    Every element is different.

    The number of protons determines the identity of the


    element.
    The number of electrons determines the charge.
    The number of neutrons determines the isotope.

    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
    Atomic orbitals are arrange by energy level (n),
    subshells (l), orbital (ml) and spin (ms) - in order:

    Lithium Electronic
    Configuration

    The arrows indicate


    the value of the
    magnetic spin (ms)
    quantum number (up
    for +1/2 and down for
    -1/2)
    The occupation of the
    orbitals would be
    written in the
    following way:
    1s22s1
    or, "1s two, 2s one".
    http://wine1.sb.fsu.edu/chm1045/notes/Struct/EConfig/Struct08.htm

    Electronic Configurations Box


    Diagram

    http://wine1.sb.fsu.edu/chm1045/notes/Struct/EConfig/Struct08.htm

    The two electrons in Helium represent the complete


    filling of the first electronic shell. Thus, the electrons in
    He are in a very stable configuration
    For Boron (5 electrons) the 5th electron must be placed
    in a 2p orbital because the 2s orbital is filled. Because
    the 2p orbitals are equal energy, it doesn't matter which
    2p orbital is filled.

    Electronic Configuration
    Electronic configurations can also be written in a
    short hand which references the last completed
    orbital shell (i.e. all orbitals with the same
    principle quantum number 'n' have been filled)

    The electronic configuration of Na can be written as


    [Ne]3s1
    The electronic configuration of Li can be written as
    [He]2s1

    The electrons in the stable (Noble gas)


    configuration are termed the core electrons
    The electrons in the outer shell (beyond the
    stable core) are called the valence electrons

    Electron Configuration
    Two ways to remember the order of electrons

    http://en.wikipedia.org/wiki/Image:Electron_o
    rbitals.svg

    Valence Electrons

    The valence electrons are the


    electrons in the last shell or energy
    level of an atom.

    www.uoregon.edu

    The lowest level (K), can contain 2 electrons.


    The next level (L) can contain 8 electrons.
    The next level (M) can contain 8 electrons.

    www.uoregon.edu

    Carbon - 1s22s22p2 - four valence electrons

    Examples of Electronic
    Configuration

    Ne 1s2 2s2 2p6 (10 electrons)


    F 1s2 2s2 2p5
    (9 electrons)
    F- 1s2 2s2 2p6
    (10 electrons)
    Mg 1s2 2s2 2p6 3s2 (12 electrons)
    Mg2+ 1s2 2s2 2p6
    (10 electrons)
    Notice different elements can have the
    same number of electrons

    Molecular Orbital Theory


    The goal of molecular orbital theory is
    to describe molecules in a similar way
    to how we describe atoms, that is, in
    terms of orbitals, orbital diagrams,
    and electron configurations.

    Forming a Covalent Bond

    Molecules can form bonds by sharing


    electron

    Atoms can share one, two or three pairs of


    electrons

    Two shared electrons form a single bond

    forming single, double and triple bonds

    Other types of bonds are formed by charged


    atoms (ionic) and metal atoms (metallic).

    Atomic and Molecular


    Orbitals (contd)

    Orbital Mixing

    When atoms share electrons to form a bond, their


    atomic orbitals mix to form molecular bonds. In
    order for these orbitals to mix they must:

    Have similar energy levels.


    Overlap well.
    Be close together.

    This is and example of orbital


    mixing. The two atoms share
    one electron each from there
    outer shell. In this case both 1s
    orbitals overlap and share their
    valence electrons.
    http://library.thinkquest.org/27819/ch2_2.shtml

    Energy Diagram of Sigma


    Bond Formation by Orbital
    Overlap

    Examples of Sigma Bond


    Formation

    Atomic and Molecular


    Orbitals

    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 () and one antibonding (*).

    This is an
    illustration of
    molecular orbital
    diagram
    H2.one
    Notice of
    that

    http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html

    electron from each


    atom is being
    shared to form a
    covalent bond. This is
    an example of orbital
    mixing.

    Molecular Orbital Theory

    Each line in the diagram represents


    an orbital.
    The molecular orbital volume
    encompasses the whole molecule.
    The electrons fill the molecular
    orbitals of molecules like electrons
    fill atomic orbitals in atoms

    Molecular Orbital Theory

    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 (H2)

    http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html

    MO Diagram for O2

    http://www.chem.uncc.edu/faculty/murphy/1251/slides/C19b/sld027.htm

    Molecular Orbital
    Diagram (HF)

    http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html

    Molecular Orbital
    Diagram (CH4)
    So far, we have only look at molecules with two atoms.
    MO diagrams can also be used for larger molecules.

    http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html

    Molecular Orbital Diagram


    (H2O)

    Conclusions

    Bonding electrons are localized


    between atoms (or are lone pairs).
    Atomic orbitals overlap to form bonds.
    Two electrons of opposite spin can
    occupy the overlapping orbitals.
    Bonding increases the probability of
    finding electrons in between atoms.
    It is also possible for atoms to form
    ionic and metallic bonds.

    References

    http://www.chemguide.co.uk/atoms/properties/at
    omorbs.html

    http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.ht
    ml

    http://en.wikipedia.org/wiki/Molecular_orbital_th
    eory
    http://library.thinkquest.org/27819/ch2_2.shtml

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