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    Chemical Bonding Theories

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    Luisa Palomo
    This document provides an overview of valence bond theory and molecular orbital theory for bonding. It discusses hybridization and molecular orbital diagrams for diatomic and polyatomic molecules such as BeH2, H2, O2, F2, HF, and H2O. Molecular orbital theory treats all atomic orbitals as a basis set from which molecular orbitals are constructed, while valence bond theory uses hybrid atomic orbitals to describe bonding. Both theories aim to explain molecular geometry and bonding properties.

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    Chemical Bonding Theories

    Uploaded by

    Luisa Palomo
    125 views28 pages
    This document provides an overview of valence bond theory and molecular orbital theory for bonding. It discusses hybridization and molecular orbital diagrams for diatomic and polyatomic molecules such as BeH2, H2, O2, F2, HF, and H2O. Molecular orbital theory treats all atomic orbitals as a basis set from which molecular orbitals are constructed, while valence bond theory uses hybrid atomic orbitals to describe bonding. Both theories aim to explain molecular geometry and bonding properties.

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    Bonding Theories

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    This document provides an overview of valence bond theory and molecular orbital theory for bonding. It discusses hybridization and molecular orbital diagrams for diatomic and polyatomic molecules such as BeH2, H2, O2, F2, HF, and H2O. Molecular orbital theory treats all atomic orbitals as a basis set from which molecular orbitals are constructed, while valence bond theory uses hybrid atomic orbitals to describe bonding. Both theories aim to explain molecular geometry and bonding properties.

    Copyright:

    © All Rights Reserved
    Download as PPT, PDF, TXT or read online from Scribd
    Download as ppt, pdf, or txt
    125 views28 pages

    Chemical Bonding Theories

    Uploaded by

    Luisa Palomo
    This document provides an overview of valence bond theory and molecular orbital theory for bonding. It discusses hybridization and molecular orbital diagrams for diatomic and polyatomic molecules such as BeH2, H2, O2, F2, HF, and H2O. Molecular orbital theory treats all atomic orbitals as a basis set from which molecular orbitals are constructed, while valence bond theory uses hybrid atomic orbitals to describe bonding. Both theories aim to explain molecular geometry and bonding properties.

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    © All Rights Reserved
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    Download as ppt, pdf, or txt
    of 28

    Bonding III

    Valence Bond Theory


    and
    Molecular Orbital Theory

    Valence Bond Theory


    Extends the Lewis concept of electron pair
    bonds by introducing the notion of orbital
    overlap and hybridization.
    Hybridization is necessary to account for
    molecular geometry predicted by VSEPR
    Hybrid atomic orbitals are constructed by
    making linear combinations (sums and
    differences) between hydrogen-like
    orbitals in the valence shell of each atom

    Hybridization
    Example: BeH2
    Linear Molecule, equivalent Be-H bonds
    Symmetry Adapted Linear Combination (SALC)
    of hydrogen-like atomic orbitals in the valence
    shell of Be
    Basis set consists of: 2s, 2px, 2py, 2pz
    Only 2s and 2px are mixed; 2py and 2pz retain
    their original form.
    ideal hybrids s, p character
    Energetic cost of hybridization (promotion
    energy) is offset by formation of stronger bonds

    sp hybridization

    Bonding Description
    Valence electrons of each atom are
    distributed among the available orbitals.
    In this case, the two valence electrons of
    Be are placed in the sp hybrid orbitals; the
    remaining p orbitals are vacant.
    Each H atom has one electron in the 1s
    orbital.
    Orbitals of each atom overlap to form
    electron pair bonds.

    Sigma and Pi Bonding

    sp3 hybridization

    VBT description of H2O

    Oxygen has sp3 hybridization


    Ideal tetrahedral angle is 109.5 o
    Observed bond angle in H2O is ~ 105o

    This indicates that hybrids involved in O-H


    bonding orbitals have more p-character
    Lone-pair orbitals on oxygen have more scharacter

    Molecular Orbital Theory


    Fundamentally different than VBT
    Valence atomic orbitals of all atoms in the
    molecule form the basis set
    For convenience, orbitals on symmetry-related
    atoms are combined into symmetry-adapted
    linear combinations called ligand group
    orbitals (LGOs)
    Atomic orbitals on central atom are mixed with
    LGOs to generate molecular orbitals (MOs)
    In the final step, valence electrons are placed
    into MOs starting at lowest energy

    Molecular Orbitals of H2
    Basis set of orbitals consists of only the 1s
    orbital on each H-atom
    Linear combinations of these orbitals
    produce two molecular orbitals
    + combination gives bonding orbital
    (1s) (constructive interference between
    wavefunctions
    - combination gives antibonding orbital
    *(1s) (destructive interference)

    Molecular Orbitals of H2

    Molecular Orbitals of Li2

    NOTE: Both bonding and antibonding orbitals arising from the 1s


    orbitals are filled no net bonding results from core electrons!

    p-Orbital overlap modes

    Homonuclear Diatomic with p-Orbitals

    Effect of s-p interaction


    For atoms early in the 2nd period, energy separation between 2s and 2p
    orbitals is small. This allows mixing of (2s) and (2p) orbitals that
    raises the energy of the s(2p) orbital above that of the (2p)

    MO diagram for O2 and F2


    Later in the period, the energy separation of the 2s and 2p orbitals
    Is greater (decreasing s-p interaction), so (2p) drops below (2p)

    Molecular Orbital diagrams


    for 2nd row diatomics

    Heteronuclear Diatomics
    Strength of orbital interactions depends upon:

    Symmetry match
    Spatial overlap
    Energy overlap

    MO diagram for HF

    Bonding in H2O

    Polyatomic Molecules
    Group orbital approach
    Symmetry-Adapted Linear Combinations
    Examples: H2O

    Character Table for C2v

    MOs of H2O (A1 symmetry)


    O(2s) and O(2pz) AOs mix with H(1) LGO to form 3 MOs:

    (1a1) = (s) + (1)

    (2a1) = (pz) - (1)

    Strongly Bonding

    Weakly Bonding

    (3a1) = (pz) + (1)


    Strongly Antibonding

    MOs of H2O (B2 symmetry)


    O(2py) AO mixes with H(2) LGO to form 2 MOs:

    (1b2) = (py) + (2)

    (2b2) = (py) - (2)

    Bonding

    Antibonding

    Molecular Orbitals of Water

    Bonding in SF6

    Fluorine SALCs for SF6

    MO diagram for SF6

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