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Molecular Orbital Theory

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Estimated time: 9 minutes
Maharashtra State Board: Class 12

Key Points: Molecular Orbital Theory

Molecular orbitals (MOs) are formed by the linear combination of atomic orbitals (LCAO).

Two types of MOs form:

  • Bonding MOs — lower energy than the original atomic orbitals; electrons here stabilise the molecule (σ, π)
  • Antibonding MOs — higher energy; electrons here destabilise the molecule (σ*, π*)

Energy Order of MOs for Diatomic Molecules:

For O₂, F₂ (electrons > 14):

σ1s < σ1s < σ2s < σ2s < σ2pz < (π2px = π2py) < (π2px = π2py) < σ2pz

For B₂, C₂, N₂ (electrons ≤ 14):

σ1s < σ1s < σ2s < σ2s < (π2px = π2py)< σ2pz < (π2px = π2py) < σ2pz

Electronic Configurations and Bond Properties of Diatomic Molecules:

Molecule Electronic Configuration Bond Order Magnetic Nature
H₂ (σ1s)² 1 Diamagnetic
Li₂ (σ1s)²(σ1s)²(σ2s)² 1 Diamagnetic
N₂ (σ1s)²(σ1s)²(σ2s)²(σ2s)²(π2p_x)²(π2p_y)²(σ2p_z)² 3 Diamagnetic
O₂ (σ1s)²(σ1s)²(σ2s)²(σ2s)²(σ2p_z)²(π2p_x)²(π2p_y)²(π2p_x)¹(π2p_y)¹ 2 Paramagnetic
F₂ (σ1s)²(σ1s)²(σ2s)²(σ2s)²(σ2p_z)²(π2p_x)²(π2p_y)²(π2p_x)²(π2p_y)² 1 Diamagnetic
Maharashtra State Board: Class 12

Formula: Bond Order

\[\mathrm{Bond~Order}=\frac{N_b-N_a}{2}\]

where Nb = number of electrons in bonding MOs, Na = number of electrons in antibonding MOs.

  • Bond order > 0 → molecule is stable

  • Bond order = 0 or negative → molecule is unstable (does not exist)

Maharashtra State Board: Class 12

Formula: Magnetic Moment

\[\mu=\sqrt{n(n+2)}\text{BM (Bohr Magneton)}\]

where n = number of unpaired electrons. If any unpaired electron is present → paramagnetic; if none → diamagnetic.

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