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    Molecular Orbital Theory

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    KristiyanaLuluk
    Molecular orbital theory provides a more comprehensive explanation of bonding than valence bond theory. It considers how atomic orbitals combine to form molecular orbitals. For diatomic molecules: - The atomic orbitals combine mathematically to form bonding and antibonding molecular orbitals. The bonding orbitals are lower in energy and explain bond formation. - Applying molecular orbital theory to different diatomics (H2, He2, Li2, etc.) predicts whether they will form based on how many electrons can fit into the available molecular orbitals according to the Pauli exclusion principle. - Molecular orbital theory can better explain the magnetic properties of molecules like N2 and O2 compared to valence bond theory. Bond

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    Molecular Orbital Theory

    Uploaded by

    KristiyanaLuluk
    64 views4 pages
    Molecular orbital theory provides a more comprehensive explanation of bonding than valence bond theory. It considers how atomic orbitals combine to form molecular orbitals. For diatomic molecules: - The atomic orbitals combine mathematically to form bonding and antibonding molecular orbitals. The bonding orbitals are lower in energy and explain bond formation. - Applying molecular orbital theory to different diatomics (H2, He2, Li2, etc.) predicts whether they will form based on how many electrons can fit into the available molecular orbitals according to the Pauli exclusion principle. - Molecular orbital theory can better explain the magnetic properties of molecules like N2 and O2 compared to valence bond theory. Bond

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    Molecular orbital theory provides a more comprehensive explanation of bonding than valence bond theory. It considers how atomic orbitals combine to form molecular orbitals. For diatomic molecules: - The atomic orbitals combine mathematically to form bonding and antibonding molecular orbitals. The bonding orbitals are lower in energy and explain bond formation. - Applying molecular orbital theory to different diatomics (H2, He2, Li2, etc.) predicts whether they will form based on how many electrons can fit into the available molecular orbitals according to the Pauli exclusion principle. - Molecular orbital theory can better explain the magnetic properties of molecules like N2 and O2 compared to valence bond theory. Bond

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    Download as docx, pdf, or txt
    64 views4 pages

    Molecular Orbital Theory

    Uploaded by

    KristiyanaLuluk
    Molecular orbital theory provides a more comprehensive explanation of bonding than valence bond theory. It considers how atomic orbitals combine to form molecular orbitals. For diatomic molecules: - The atomic orbitals combine mathematically to form bonding and antibonding molecular orbitals. The bonding orbitals are lower in energy and explain bond formation. - Applying molecular orbital theory to different diatomics (H2, He2, Li2, etc.) predicts whether they will form based on how many electrons can fit into the available molecular orbitals according to the Pauli exclusion principle. - Molecular orbital theory can better explain the magnetic properties of molecules like N2 and O2 compared to valence bond theory. Bond

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    MOLECULAR ORBITAL THEORY

    BONDING THEORY
    THERE ARE SOME PROBLEMS WITH VALENCE BOND THEORY
    (OVERLAP CONCEPT)
    COMPARE N2 TO O2

    VALENCE BOND SAYS THAT BETWEEN THE TWO OXYGENS


    THERE IS A SIGMA BOND AND A PI BOND
    ALL ELECTRONS ARE PAIRED UP!
    EXPERIMENT SAYS
    NITROGEN IS DIAMAGNETIC
    OXYGEN IS PARAMAGNETIC
    NEED A MORE COMPREHENSIVE THEORY

    MOLECULAR ORBITAL THEORY

    CONSIDER H2
    MOLECULAR ORBITALS (MO) ARE FORMED BY:
    MATHEMATICALLY COMBINING ATOMIC ORBITALS (AO)
    H1 + H2 = 1s
    THE RESULTING MOLECULAR ORBITAL IS LOWER IN
    ENERGY THAN THE ATOMIC ORBITALS

    SAME GENERAL SHAPE AS THE VALENCE BOND APPROACH


    THE MATHEMATICAL TREATMENT INCLUDES:
    H1 - H2 = *1s

    AN ANTIBONDING ORBITAL
    HIGHER IN ENERGY THAN ATOMIC ORBITALS
    EMPTY EXCEPT IN THE EXCITED MOLECULE
    (THE MOLECULAR ORBITAL APPROACH ASSUMES THAT
    ***ALL*** OF THE ORIGINAL ATOMIC ORBITALS BECOME
    MOLECULAR ORBITALS.)
    WE NOW HAVE TO KEEP TRACK OF EVERY ORBITAL AND
    EVERY ELECTRON
    WILL DO WITH AN ORBITAL ENERGY DIAGRAM

    CONSIDER He2
    He2 HAS FOUR ELECTRONS WHICH NOW REQUIRES 2 ORBITALS
    (PAULI EXCLUSION PRINCIPLE!)

    NO NET BONDING, He2 DOES NOT EXIST!

    CONSIDER Li2
    Li2 HAS SIX ELECTRONS WHICH NOW REQUIRES 3 ORBITALS

    Li2 HAS BEEN OBSERVED IN THE VAPOR STATE!


    NOTE: IN THE LIQUID AND SOLID STATE, OTHER BONDING
    ARRANGEMENTS ARE LOWER IN ENERGY

    CONSIDER Be2
    Be2 HAS EIGHT ELECTRONS WHICH NOW REQUIRES 4
    ORBITALS

    Be2 HAS NOT BEEN OBSERVED!

    CONSIDER B2
    B2 HAS TEN ELECTRONS WHICH NOW REQUIRES 5 ORBITALS
    HAVE TO USE 2p ORBITALS
    WHEN WE INCLUDE ALL THE MOLECULAR ORBITALS
    FORMED FROM 2p ATOMIC ORBITALS, IT WILL GET
    CROWDED.

    WHEN TWO ATOMS COMBINE THEIR THREE 2p ORBITALS:


    2px + 2px ---> 2px
    2px - 2px ---> *2px
    2py + 2py ---> 2py
    2py - 2py ---> *2py
    2pz + 2pz ---> 2pz
    2pz - 2pz ---> *2pz
    RELATIVE ENERGIES ARE A FUNCTION OF THE NUMBER OF
    ELECTRONS
    ONE WOULD EXPECT THE SIGMA ORBITALS TO BE
    LOWER IN ENERGY THAN THE PI ORBITALS
    BUT, ELECTRONS IN 2px ARE IN THE SAME GENERAL
    SPACE AS 2s GIVING ELECTRON REPULSION
    THEN, 2py AND 2pz ARE LOWER IN ENERGY THAN 2px
    HOWEVER, WHEN THERE ARE ELECTRONS ALSO IN
    THE *2p ORBITALS, THIS NEW PI REPULSION OFFSETS THE
    SIGMA REPULSION, AND ENERGY LEVELS CHANGE BACK
    TO NORMAL

    B2 ORBITALS, 10 ELECTRONS
    C2 ORBITALS, 12 ELECTRONS
    N2 ORBITALS, 14 ELECTRONS
    O2 ORBITALS, 16 ELECTRONS
    F2 ORBITALS, 18 ELECTRONS

    Properties of Diatomics
    Element Li2 Be2 B2 C2 N2 O2 F2 Ne2
    Bond Order 1 0 1 2 3 2 1 0
    Bond Length (pm) 267 - 159 131 110 121 142 -
    Bond Energy (kJ) 104.6 - 288.7 627.6 941.4 498.7 156.9 -
    Magnetic Dia - Para Dia Dia Para Dia -

    NOTE THAT BOND LENGTH IS A FUNCTION OF:


    TYPE OF BOND (BOND ORDER)
    SIZE OF ATOMS

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