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    Molecular Orbits

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    fragilewindows
    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals through orbital overlap. Electrons in molecular orbitals belong to the molecule as a whole, influencing its electron cloud distribution, bond energies, and magnetic properties. The greater the orbital overlap between atoms, the stronger the bond. Molecular orbital diagrams illustrate bonding and antibonding molecular orbitals, which are used to calculate bond order and explain molecular structure and properties.

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    Molecular Orbits

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    fragilewindows
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    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals through orbital overlap. Electrons in molecular orbitals belong to the molecule as a whole, influencing its electron cloud distribution, bond energies, and magnetic properties. The greater the orbital overlap between atoms, the stronger the bond. Molecular orbital diagrams illustrate bonding and antibonding molecular orbitals, which are used to calculate bond order and explain molecular structure and properties.

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    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals through orbital overlap. Electrons in molecular orbitals belong to the molecule as a whole, influencing its electron cloud distribution, bond energies, and magnetic properties. The greater the orbital overlap between atoms, the stronger the bond. Molecular orbital diagrams illustrate bonding and antibonding molecular orbitals, which are used to calculate bond order and explain molecular structure and properties.

    Copyright:

    Attribution Non-Commercial (BY-NC)
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    50 views39 pages

    Molecular Orbits

    Uploaded by

    fragilewindows
    Molecular orbital theory describes how atomic orbitals combine to form molecular orbitals through orbital overlap. Electrons in molecular orbitals belong to the molecule as a whole, influencing its electron cloud distribution, bond energies, and magnetic properties. The greater the orbital overlap between atoms, the stronger the bond. Molecular orbital diagrams illustrate bonding and antibonding molecular orbitals, which are used to calculate bond order and explain molecular structure and properties.

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    Molecular Orbital Theory

    Combination of atomic orbitals on different atoms


    (may be several) forms molecular orbitals (MO) (Valence bond theorycombination of atomic orbitals for same atom)

    Electrons in MO belong to the molecule as a whole


    Electron cloud distribution Bond energies Magnetic properties

    Molecular Orbit Theory

    Molecular Orbit Theory

    Same bonding orbital as more detailed bonding orbital of first MO slide

    1 node

    No nodes

    Start with 2 atomic orbitals; end with 2 molecular orbitals The greater the atomic orbital overlapthe stronger the bond

    Energy


    * 2p
    y

    *
    2 px

    * 2p

    2p

    2 px

    2p

    *
    2s

    2s

    1*s

    For H2 through N2
    1s

    H+ 2

    Ground state

    Bond order?

    Bond order =

    Number bonding e- Number antibonding e2

    Single: 1 Double: 2 Triple: 3

    H+ 2

    Ground state Paramagnetic unpaired spins

    Bond order?

    H+ 2

    Excited state

    H+ 2
    More highly excited state

    H2

    Bond order: 1 ? Diamagnetic no unpaired spins

    He+ 2

    Bond order: ? Paramagnetic

    He2

    Never observed.
    If existed, diamagnetic

    0 Bond order: ?

    Li 2

    Bond order: 1 Diamagnetic

    Be2

    Bond order: 0 Diamagnetic

    B2

    Bond order: 1 Paramagnetic

    C2

    Bond order: 2 Diamagnetic

    N2

    Bond order: 3 Diamagnetic

    O2
    Aside: VSEPR predicts diamagnetic

    .. .. :O::O:

    Bond order: 2 ? Paramagnetic

    Liquid Oxygen

    Energy

    MOLECULAR ELECTRON CONFIGURATIONS

    N2

    O2

    Bond order O2: 2 Bond order O2+: 2.5 Bond order O2-: 1.5

    DIATOMIC HETERONUCLEAR MOLECULE

    HF

    2 =1 2

    Sometimes the valence bond and molecular orbital models are combined. Sigma bonds are treated using valence bond theory. Pi bonds are treated using molecular orbital theory.
    Benzene C6H6

    H Hybridization for carbon single bonds (CC and CH)? sp2

    bonds in benzene
    from C sp 2 orbitals and H 1s orbitals

    Ground state molecular orbital How many electrons in this orbital? 2

    BENZENE PI BOND ORDER (Number of nodes from top view)


    * Number valence electrons in C6H6? 6x4 +6 = 30 Number electrons in bonds? 12x2 = 24

    Number
    electrons in bonds? 6 Bond order of e- is 3. Bond order of e- per CC bond is .

    ENRICHMENT

    Ozone, O3

    MOLECULAR ORBITALS FOR OZONE

    ENRICHMENT

    NEED TO KNOW

    2CO3

    OPTIONAL EXAMPLE: DIATOMIC HETERONUCLEAR MOLECULE

    CO

    OPTIONAL EXAMPLE: MOLECULAR ORBITALS FOR TRIATOMIC BeH2

    What about Be1s? is too small to overlap appreciably with it H1s. It remains localized on Be and is a nb orbital.

    What about Be2px and Be2py? 2py 2pzthere orientation is such that there is little overlap with H1s. They remain localized on Be and are nb orbitals.

    Energy

    1s

    nb

    (no overlap)

    Molecular orbital diagram of BeH2. Bond order for molecule is 2. Bond order each bond is 2/2 = 1.

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