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Ao Mo PDF

The document discusses atomic orbitals and how they combine to form molecular orbitals in compounds. It explains that atomic orbitals can hybridize into different orientations depending on whether the atom is tetrahedral (sp3), trigonal (sp2), or linear (sp). These hybrid orbitals then combine with other atomic orbitals to form sigma and pi molecular orbitals. Examples are given of how hybrid orbitals on carbon atoms combine to form the molecular orbitals in ethane, ethylene, and acetylene.

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Bheim Llona
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53 views8 pages

Ao Mo PDF

The document discusses atomic orbitals and how they combine to form molecular orbitals in compounds. It explains that atomic orbitals can hybridize into different orientations depending on whether the atom is tetrahedral (sp3), trigonal (sp2), or linear (sp). These hybrid orbitals then combine with other atomic orbitals to form sigma and pi molecular orbitals. Examples are given of how hybrid orbitals on carbon atoms combine to form the molecular orbitals in ethane, ethylene, and acetylene.

Uploaded by

Bheim Llona
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Atomic Orbitals - Orbitals of Isolated Atoms

Electrons will tend to fill orbitals in order of increasing


energy:

1s < 2s < 2p < 3s < 3p < 4s < 3d < 4p < 5s

The maximum number of electrons which can be


accomodated in an orbital is 2, with spins paired (Pauli
principle), and when orbitals of the same energy
(degenerate orbitals) fill, electrons fill these one at a time
with the electron spins unpaired until the orbitals are all
half filled (one electron each) (Hund's rule).

Consider carbon:

1s2 < 2s2 < 2px1, 2py1, 2pz0

When the valence electrons in an isolated carbon are used


to form covalent bonds with other atoms, they enter
molecular orbitals, MOs, orbitals which extend over 2 or
more atoms in a molecule. A relatively easy way for us to
see how these MOs form is to transform the atomic
orbitals (AOs) of the atom of interest, in our case carbon,
to hybrid AOs which have the same orientation in space as
the MOs they will become. [This requires some vector
math hocus pocus, with which we shall not be concerned.]
The core electrons, to a first approximation, remain in their
AOs.

Let's see how this works.


Hybrid Atomic Orbitals

1. If the atom is
tetrahedral in a
compound, it is
sp3 hybridized.
The 2s and the
three 2p orbitals
present in the
uncombined
atom have
formed four sp3
hybrid orbitals
(pointing to the
apexes of a
tetrahedron), which may form molecular orbitals or may
hold unshared pairs of electrons in the molecule.

2. If the atom is
trigonal in a
compound, it is
sp2 hybridized.
The 2s and two
of the three 2p
orbitals present
in the
uncombined
atom have
formed three sp2
hybrid orbitals
(pointing to the
apexes of an equilateral triangle), which may form
molecular orbitals or may hold unshared pairs of electrons
in the molecule. The 2p orbital which is not hybridized will
usually form a molecular orbital.

2
3. If the atom is
digonal (linear) in
a compound, it is
sp hybridized.
The 2s and one
of the three 2p
orbitals present
in the
uncombined
atom have
formed two sp
hybrid orbitals
(collinear,
pointing in opposite directions), which may form molecular
orbitals or may hold unshared pairs of electrons in the
molecule. The two 2p orbitals which are not hybridized will
usually form molecular orbitals.

3
Molecular Orbitals

Orbital- Region of space around an atom or within a


molecule which can accommodate one or two electrons
(Pauli principle).

Orbitals associated with an atom: atomic orbitals.

Orbitals which result from the interaction of two or more


atomic orbitals on different atoms: molecular orbitals.

Just as different atomic orbitals (1s, 2p, and 3d, for


example) have different shapes, so do different molecular
orbitals. The shapes of the four principal types of
molecular orbitals are shown on the following page.

4
Bonding orbitals are usually occupied by electrons;
antibonding orbitals usually are not.

5
Combining Atomic Orbitals into Molecular Orbitals to
Form Compounds

Ethane is an example of a compound in which the four sp3


hybrid atomic orbitals on each of the carbons form σ
molecular orbitals.

One sp3 orbital


on each carbon
gets together
with one sp3
orbital on the
other carbon to
form a σ and a
σ* molecular
orbital. The σ
molecular orbital
takes two
electrons and the
σ* orbital is
unoccupied.

The remaining three sp3 orbitals on each carbon join with


1s orbitals from hydrogen atoms to form σ and σ*
molecular orbitals. The σ orbitals are each occupied by
two electrons and the σ* orbitals are vacant.

Since the σ* orbitals are vacant we often ignore them


unless there is some reason to take them into account.

6
Ethylene is an example of a compound formed between
two sp2 hybridized carbons. One of the sp2 orbitals on one
carbon joins head-on with one of the sp2 orbitals on the
other carbon to form a σ orbital, occupied by two electrons,
and an unoccupied σ* orbital.

The unhybridized
p orbital on one
carbon joins with
the p orbital on
the other carbon
to form a π
orbital, occupied
by two electrons,
and a π* orbital
that is
unoccupied.

Finally, the two


remaining sp2 hybrid orbitals on each carbon form σ and
σ* orbitals with the 1s orbitals of hydrogen atoms. The σ
orbitals are each occupied by two electrons; the σ* orbitals
are unoccupied.

7
Acetylene is an
example of a
compound
formed between
two sp hybridized
carbon atoms.
One of the sp
orbitals on one
carbon joins
head-on with one
of the sp orbitals
on the other
carbon to form a
σ orbital, occupied by two electrons, and an unoccupied σ*
orbital.

One unhybridized p orbital on one carbon joins with one p


orbital on the other carbon to form a π orbital, occupied by
two electrons, and a π* orbital that is unoccupied. The
remaining p orbitals on each carbon also join together to
form a second π orbital, occupied by two electrons, and a
π* orbital that is unoccupied.

The remaining sp orbital on each carbon joins with a 1s


orbital from hydrogen to form an occupied σ orbital and an
unoccupied σ* orbital.

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