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Molecular Orbital Theory in Homonuclear and Heteronuclear Diatomic Molecules

1. Molecular orbital theory can be used to describe the electronic structure of both homonuclear and heteronuclear diatomic molecules. 2. For homonuclear molecules like O2, N2, and C2, atomic orbitals of the same element mix to form molecular orbitals containing equal contributions from each atom. For heteronuclear molecules like NO and HCl, mixing occurs only when the electronegativities are similar. 3. The molecular orbital configuration and bond order can be determined from the atomic orbital configurations and used to predict properties like bond type, stability, and paramagnetism.

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Jeevanantham Velayutham
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1K views12 pages

Molecular Orbital Theory in Homonuclear and Heteronuclear Diatomic Molecules

1. Molecular orbital theory can be used to describe the electronic structure of both homonuclear and heteronuclear diatomic molecules. 2. For homonuclear molecules like O2, N2, and C2, atomic orbitals of the same element mix to form molecular orbitals containing equal contributions from each atom. For heteronuclear molecules like NO and HCl, mixing occurs only when the electronegativities are similar. 3. The molecular orbital configuration and bond order can be determined from the atomic orbital configurations and used to predict properties like bond type, stability, and paramagnetism.

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Jeevanantham Velayutham
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MOLECULAR ORBITAL THEORY IN HOMONUCLEAR

AND HETERONUCLEAR DIATOMIC MOLECULES

Dr.V.Jeevanantham
AP/Chemistry
I M.Sc chemistry A&B
Molecular Orbital
Theory Beryllium
molecule
 The four valence electrons of Be2 occupy one Thebonding
ground state
MO electronic
and one
antibonding MO. configuration of Be (Z = 𝟐3) is 1s2 2s2
 The ground state electronic configuration 2Be is 𝝈𝒈 𝝈∗𝒖 𝟏𝒔
𝟏𝒔𝒈 𝟐𝟐𝒔 𝟐 𝝈∗𝒖 𝟐𝒔 𝟐 MOs.
𝝈
 It suggested that Be2 is diamagnetic in nature.
 The bond order is 0 and we predict that Be2 should not be stable.
Molecular Orbital
O molecule
Theory 2

 The electronic configuration of oxygen is 1s22s22p4

 The ground electronic configuration of O2 molecule, therefore, is -


σ(1s)2 σ*(1s)2 σ(2s)2 σ*(2s)2 σ(2pz)2 π(2px)2 π(2py)2 π*(2px)1 π*(2py)1.

 O2 molecule should be paramagnetic.

 From the electronic configuration of O2 molecule, it is clear


that ten electrons are present in bonding molecular
orbitals and six electrons are present in antibonding
molecular orbitals.
 Its bond order, therefore, is = ½ (10 – 6) = 2.
Molecular Orbital
C molecule
Theory 2

The electronic configuration of carbon is 1s22s22p2.


There are twelve electrons in C2. ground electronic
The
configuration of C2 molecule, therefore, is –

σ(1s)2 σ*(1s)2 σ(2s)2 σ*(2s)2 π(2px)2 π(2py)2.


Bond order of C2 = ½ (8 – 4) = 2.

It is important to note that double bond in C2 consists of both pi


bonds because of the presence of four electrons in two pi
molecular orbitals.
All electrons present in molecular orbitals are paired so C2 is
diamagnetic in nature.
Molecular Orbital
N molecule
Theory 2

The electronic configuration of nitrogen is 1s22s22p3.

There are fourteen electrons in N2. The ground electronic


configuration of N2 molecule, therefore, is –

σ(1s)2 σ*(1s)2 σ(2s)2 σ*(2s)2 π(2px)2 π(2py)2 σ(2pz)2

Bond order of N2 = ½ (10 – 4) = 3.

It is important to note that triple bond in N2 consists of


one sigma ant two pi bonds because of the presence of two
electrons in sigma-orbital and four electrons in two pi
molecular orbitals.

N2 is diamagnetic in nature.
• In heteronuclear diatomic molecules, atomic orbitals only mix
when the electronegativity values are similar.
• While MOs for homonuclear diatomic molecules contain equal
contributions from each interacting atomic orbital, MOs for
heteronuclear diatomics contain different atomic orbital
contributions.
• Orbital interactions to produce bonding or antibonding orbitals in
heteronuclear diatomics occur if there is sufficient overlap
between atomic orbitals, as determined by their symmetries and
similarity in orbital energies.
• Diatomic consisting of two atoms
• Heteronuclear having different types of atoms or nuclei
1. Electronic configuration of N atom is 1s2 2s2 2p3
2. Electronic configuration of O atom is 1s2 2s2 2p4
3. Electronic configuration of NO molecule is σ1s2 σ*1s2 σ2s2 σ*2s2
π2px2 π2py2 π2pz2 π*2px1
4. Bond order = Nb−Na/2 = 10−5/2 = 2.5
5. NO molecule has one unpaired electron, hence it is paramagnetic
HCl
• Hydrogen chloride, HCl, is a diatomic molecule consisting of a
hydrogen atom H and a chlorine atom Cl connected by a covalent
single bond.
• Since the chlorine atom is much more electronegative than the
hydrogen atom, the covalent bond between the two atoms is quite
polar.
• Consequently, the molecule has a large dipole moment with a
negative partial charge δ- at the chlorine atom and a positive
partial charge δ+ at the hydrogen atom.
• In part because of its high polarity, HCl is very soluble in water
(and in other polar solvents).
• The Cl electrons residing up to 3s orbital (1s, 2s, 2px,2py,2pz,3s) are largely
stabilized than H electron in 1s orbital and therefore they cannot mix and form
bond.
• The 3p electrons of Cl have comparable energy with the H electron and therefore
are allowed to mix.
• However, since 3px and 3py orbitals have different symmetry than that of 1s
orbital (if you consider z-axis as the internuclear axis), the only possible mixing
situation is the sigma type overlap between the 1s orbital of H and 3pz orbital of
Cl.
• Note that both these orbitals are half filled and therefore allowed to form a bond.
• Therefore, the HCL molecule has 8 pairs (1s, 2s, 2px,2py,2pz,3s,3px and 3py) of
non-bonding (nb) electrons and one bonding (sigma) orbital having two electrons.
The sigma antibonding orbital will be empty.
• The nb electrons would reside on Cl atom. Since the electronegativity of Cl is
greater than the H atom, therefore the sigma bonding electrons will lie closer to Cl
than the H.

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