01

NOTE
C H E M I S T R Y

CHEMICAL BONDING
COVALENT BEST EXPLAINED - MOT CONTINUED...

What you already know

• Molecular orbital theory (MOT) • Electron configuration according to MOT

• Linear combination of atomic orbitals

What you will learn

• Colour of a molecule • Highest occupied molecular orbital (HOMO)

• Magnetic properties • Lowest unoccupied molecular orbital (LUMO)
• Existence of a molecule • Limitations of molecular orbital theory
• Bond order

Recap

Features of MOT

• Electrons are associated with the molecule as a whole and not with the individual atoms.
• The atomic orbitals (AOs) of individual atoms combine to form the molecular orbitals (MOs).
• The energies of AOs of the combining atoms must be comparable.
• AOs are monocentric, while MOs are polycentric.
• Two AOs produce two MOs, one with a lower energy and the other with a higher energy than
the energy of combining AOs.
• Number of MOs = Number of AOs involved in combination
• The molecular orbitals like atomic orbitals are filled in accordance with the Aufbau principle
obeying the Pauli's exclusion principle and the Hund's rule of maximum multiplicity and the
relative energies of orbitals.
• There are two types of molecular orbitals. They are as follows:
ABMO (Antibonding molecular orbital) and BMO (Bonding molecular orbital)

Types of MOs

Bonding molecular orbitals Antibonding molecular orbitals

(BMO) (ABMO)
02

σ*1s
Energy

σ1s
1s 1s

AO MO AO

Fig. 1: Molecular orbital energy diagram

LCAO (Linear combination of atomic orbitals)

1. B
 MO: They are formed by the additive combination of the atomic orbital wave functions so
that the amplitude of the new wave is given by, ΨBMO = ΨA + ΨB
• They are formed by constructive interference.
• They are lower in energy than a pure atomic orbital.
• They stabilise the molecule.
• The electron density increases in the internuclear region.
• They may or may not have a nodal plane.
• They are represented by σ and π. Examples: σ1s, σ2pz , π2px, π2py.

Wave x

Wave z
Wave y

Fig. 2: Constructive interference of waves

Ψ2

H H
Fig. 3: Electron probability density in BMO
03

2. A
 BMO: They are formed by the subtractive combination of the atomic orbital wave
functions.
The amplitude of the new wave is given by, ΨABMO = ΨA - Ψ B
• They are formed by destructive interference.
• They are higher in energy than a pure atomic orbital.
• They destabilise the molecules.
• The electron density decreases in the internuclear region.
• They always have a nodal plane.
• They are represented by σ* and π*. Examples: σ*1s, σ*2pz, π*2px , π*2py .

Wave x

Wave z

Wave y

Fig. 4: Destructive interference of waves

Ψ2

H H
Fig. 5: Electron probability density in ABMO

BOARDS NEET
Properties Explained Using Molecular Orbital Theory: MOT

Molecular orbital electronic configuration

Colour Bond order Magnetic behaviour

Bond length Bond stability Existence of a molecule

04

Order of energy of molecular orbitals in homonuclear molecule

For 1-14 electron system (2121 type):

(σ1s) < (σ*1s) < (σ2s) < (σ*2s) < [π2px = π2py] < (σ2pz) < [π*2px = π*2py] < (σ*2pz)

For 15-20 electron system (1221 type):

(σ1s) < (σ*1s) < (σ2s) < (σ*2s) < (σ2pz) < [π2px = π2py] < [π*2px = π*2py] < (σ*2pz)

BOARDS NEET
Colour of Molecules

•  he presence or absence of colour in various chemical compounds/species can be

T
explained using molecular orbital theory (MOT).
• When the molecular orbital of a compound contains unpaired electrons, that compound is
expected to exhibit a certain colour.
• When all the electrons in a molecular orbital are paired, that compound is expected to be
colourless.

Colour*

Unpaired electrons in MO

Paired electrons in MO

BOARDS NEET
Magnetic Behaviour

Magnetic behaviour is expressed in terms of diamagnetic and paramagnetic nature.

The exact meaning of paramagnetic and diamagnetic substances is:
Paramagnetic substances are attracted by the applied magnetic field, while diamagnetic
substances are repelled by the applied magnetic field. This is demonstrated in the figure shown
(Fig. 6).

Fig. 6: Behaviour of diamagnetic and paramagnetic substances

05

Diamagnetic Paramagnetic

Repelled by magnetic field Attracted by magnetic field

No unpaired electrons Atleast one unpaired electron

Magnetic moment (μ) = 0 B.M. Magnetic moment (μ) ≠ 0 B.M.

Table 1: Difference between diamagnetic and paramagnetic substances

Paired and unpaired electrons cause diamagnetism and paramagnetism
• When all the electrons in a molecular orbital are paired, that compound is repelled by the
magnetic field. Such substances are known as diamagnetic substances.
• When at least one electron in a molecular orbital is unpaired, that compound is attracted
by a magnetic field. Such substances are known as paramagnetic substances.
06

All the MOs are doubly

Diamagnetic
occupied

Magnetic Nature

One or more MOs are

Paramagnetic
singly occupied

Magnetic moment (μ)

• T he extent of magnetic behaviour in a substance is given by the magnetic moment.

• A magnetic moment is a representation of the tendency of a magnet to get arranged in an
applied magnetic field.
• Magnetic moments are expressed in the units of Bohr magneton (B.M.).
• More the number of unpaired electrons, more is the magnetic moment. An unpaired
electron causes the molecule to act as a magnetic dipole.
• For diamagnetic substances, μ = 0 B.M. and for paramagnetic substances, μ ≠ 0 B.M.
S N

e- e-

ms = +
1 ms = - 1
2 2
N S
Fig. 7: Magnetic moment created by electrons of opposite spin

Formula for magnetic moment (μ)

Magnetic moment (μ) = √n(n + 2) B.M.

Where n = Number of unpaired electrons

07

Concepts of molecular orbital diagram (MOD) and magnetic moment

What is the magnetic moment of O2?

Solution

Step 1:
Molecular orbital diagram for O2 (16 electrons) is given as:

O O2 O

σ*2pz

π*2px π*2py
2p 2p

π2px π2py

σ2pz

σ*2s
Energy

2s 2s

σ2s
σ*1s

1s 1s

σ1s
The molecular orbital electronic configuration for O2 is as follows:
(σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2p2x = π2py2] [π*2px1 = π*2py1]
08

Step 2: Calculating magnetic moment (μ):

Magnetic moment (μ) = √n(n + 2) B.M.
= √2(2 + 2) B.M. (number of unpaired electrons = 2)
= 2√2 B.M.

Note

Due to the presence of unpaired electrons in π*2px1 and π*2py1, O2 molecules exhibit colour
and will be paramagnetic in nature.

BOARDS NEET
Bond Order

• Bond order is the number of chemical bonds between a pair of atoms.

• The formula to calculate bond order is below:
1
Bond order = (Number of electrons in BMO - Number of electrons in ABMO)
2
• Bond order can affect certain bond parameters as are given below:
Bond strength ∝ Bond order
Stability ∝ Bond order
1
Bond length ∝ Bond order

Bond dissociation enthalpy ∝ Bond order

• Higher the bond order, higher is the stability of that bond. This is due to the requirement

of a higher amount of energy in order to dissociate that bond. (Bond dissociation energy
will be discussed in detail in the chapter of thermodynamics.)
• Bond length is inversely proportional to the bond order. Lower the bond order, longer
will be the bond length and thus less energy is required to dissociate that particular bond
and hence, the bond will be less stable.
• The existence of a molecule can be predicted from the bond order. When the bond order
of a particular molecule is obtained to be zero or negative, we can say that the molecule
will not exist in reality.

Concepts of MOD, bond order, and magnetic moment

Discuss molecular orbital diagram, electronic configuration, bond order, magnetic moment and
stability of B2 and Ne2.
09

Solution

Step 1:
Molecular orbital diagram (MOD), electronic configuration, bond order, magnetic moment and
stability for B2.
1. Molecular orbital diagram (MOD) for a B2 molecule (10 electrons) is given as follows:

σ*

π*
B B

2p
σ2pz 2p

π2px π2py

σ*2s
Energy

2s 2s

σ2s
σ*1s

1s 1s

σ1s
2. Electronic configuration for a B2 molecule.
(σ1s2) (σ*1s2) (σ2s2) (σ*2s2) [π2px1 π2py1]
3. Bond order for a B2 molecule.
1
Bond order = (Number of electrons in BMO - Number of electrons in ABMO)
2
1
Bond order = (6 - 4) = 1
2
Since the bond order is 1 for B2, we can say that this molecule is stable.
10

4. Magnetic moment for a B2 molecule.

Magnetic moment (μ) = √n(n + 2) B.M.
= √2(2 + 2) B.M.
= 2√2 B.M.
Since there are two unpaired electrons present in the π2p1x π2p1y orbitals of B2, this will exhibit a
certain colour and will show paramagnetic nature.

Step 2: Molecular orbital diagram (MOD), electronic configuration, bond order, magnetic moment,
and stability for Ne2
1. Molecular orbital diagram (MOD) for a Ne2 molecule (20 electrons).

σ*2pz

Ne Ne
π*2px π*2py

2p 2p
π2px π2py

σ2pz

σ*2s
Energy

2s 2s

σ2s
σ*1s

1s 1s

σ1s
2. Electronic configuration for a Ne2 molecule is
(σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2p2z) [π2px2 π2py2] [π*2px2 π*2py2] (σ*2pz2)
3. Bond order for a Ne2 molecule is
1
Bond order = (Number of electrons in BMO - Number of electrons in ABMO)
2
11

1
Bond order = (10 - 10) = 0
2
Since the bond order is zero in Ne2, it can be inferred that Ne2 molecules will not exist.
4. Magnetic moment for Ne2 molecule is
Magnetic moment, μ = 0 (Number of unpaired electrons present = 0)
 ince there are no unpaired electrons present in Ne2, this is colourless and will show
S
diamagnetic nature.

MO configuration and bond order

Which of the following is the decreasing order of stability of O2, O2–, O2+ and O22– ?
(a) O2 > O2+ > O22– > O2– (b) O2– > O22– > O2+ > O2
(c) O2 > O2 > O2 > O2
+ – 2–
(d) O22– > O2– > O2 > O2+

Solution

Step 1: Electronic configuration for each of these species are as follows:

O2: (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2px2 = π2py2] [π*2px1 = π*2py1]
O2– : (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2px2 = π2py2] [π*2px2 = π*2py1]
O2+: (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2px2 = π2py2] [π*2px1 = π*2py0]
O22– : (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2px2 = π2py2] [π*2px2 = π*2py2]

Step 2: Calculating bond order and finding the order of stability

1
O2 = (10 - 6) = 2
2
1
O2- = (10 - 7) = 1.5
2
1
O2+ = (10 - 5) = 2.5
2
1
O22- = (10 - 8) = 1
2
We know that,
Stability ∝ Bond order
Hence, the order of bond order and stability is given by, O2+ > O2 > O2- > O22-
Therefore, option (c) is the correct answer.

Note

• As the number of electrons in the antibonding orbitals increases, the bond order decreases
and thus, the stability decreases.
• As the number of electrons in the antibonding orbitals decreases, the bond order increases
and thus, the stability increases.
12

Electrons in a Electrons in a
Bond order Bond order
molecule molecule

1 0.5 11 1.5

2 1 12 2

3 0.5 13 2.5

4 0 14 3

5 0.5 15 2.5

6 1 16 2

7 0.5 17 1.5

8 0 18 1

9 0.5 19 0.5

10 1 20 0

Table 2: Trick to master bond order

Points to be noted from the trick for MOT

•  O  dd number of electrons: The molecules will exhibit paramagnetic nature and will be
coloured.
•  E  ven number of electrons (except 10 and 16): The molecules will exhibit diamagnetic nature
and will be colourless.
•  (Exception 1): 10 and 16 electron species will exhibit paramagnetic nature and will be coloured.
(This is given in bold in table 2.)
•  ( Exception 2): CO+ is a molecule with 13 electrons and its expected bond order from the given
trick is 2.5. However, CO+ will exhibit a bond order of 3.5. (This is given in bold in table 2.)

Trick for MOT

Which of the following is diamagnetic?

(a) O2+ (b) O2 (c) O2– (d) O22–

Solution

Step 1: Calculating the number of electrons in the given molecules

O2+ = 15 O2 = 16 O2– = 17 O22– = 18
13

Step 2: Looking into the "points to be noted" discussed above

• The molecules with even numbers of electrons will exhibit diamagnetic nature and
will be colourless. So, O22– and O2 are expected to show diamagnetic nature.
• H  owever, O2 falls under exception 1, i.e., 16 electron species will exhibit paramagnetic
nature and will be coloured. So, in spite of having an even number of electrons, O2
will show paramagnetic nature.
Thus, among the mentioned species, O22– will show diamagnetic property.
Therefore, option (d) is the correct answer.

Trick for MOT

According to MOT, which of the following ranks the nitrogen species in terms of increasing bond
order?
(a) N22– < N2– < N2 (b) N2 < N22– < N2– (c) N2– < N22– < N2 (d) N2– < N2 < N22–

Solution

Step 1: Number of electrons in the given molecules are as:

N2 = 14
N2– = 15
N22– = 16

Step 2: Bond order is found for each species using the trick for MOT
N2 = 3
N2– = 2.5
N22– = 2
Thus, the increasing order in terms of bond order is given by, N22– < N2– < N2
Therefore, option (a) is the correct answer.

Note

We have to determine which is more stable among N2– and N2+.

N2– has 15 electrons in its molecular orbitals and its bond order = 2.5
N2+ has 13 electrons in its molecular orbitals and its bond order = 2.5
We came across an important concept previously that (points to be noted) is as follows:
• As the number of electrons in the antibonding orbitals increases, more number of
electrons will occupy the higher energy antibonding molecular orbitals, resulting in
decreased stability of bond.
• As there are 15 electrons in N2–, the stability is decreased. Thus, N2+ having 13 electrons,
will be more stable when compared to N2–.
14

Application of MOT on heteroatomic molecules

Predict the bond order of NO and NO+, respectively.

(a) 2, 3 (b) 2.5, 3 (c) 2, 3.5 (d) 3, 3.5

Solution

Step 1: Number of electrons in the NO and NO+, respectively are given as follows:
NO = 7 + 8 = 15
NO+ = 7 + 8 - 1 = 14

Step 2: Bond order for each species using trick for MOT
NO = 2.5
NO+ = 3
So correct answer is option (b) 2.5, 3

Step 3: Cross-checking of answers using molecular orbital diagram (MOD)

σ*2pz

N
π*2px π*2py O

2p
π2px π2py 2p
σ2pz

σ
Energy

σ*2s

2s
2s
σ2s
σ*1s

1s
1s
σ1s
AO of N MO of NO AO of O
15

Molecular orbital configuration for NO is,

NO = 15 electrons: (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2p2x = π2py2] [π*2px1 = π*2py0]
1
Bond order = (10 - 5) = 2.5
2
Molecular orbital configuration for NO+ is given by,
NO+ = 14 electrons: (σ1s2) (σ*1s2) (σ2s2) (σ*2s2) (σ2pz2) [π2p2x = π2py2] [π*2px0 = π*2py0]
1
Bond order = (10 - 4) = 3
2
Thus, from MOD, it is confirmed that the bond order for NO and NO+ is 2.5 and 3, respectively,
which is in agreement with what we obtained from bond order.
Therefore, option (b) is the correct answer.

NEET
HOMO and LUMO

Expansion for HOMO and LUMO are:

• HOMO: Highest occupied molecular orbital
• LUMO: Lowest unoccupied molecular orbital
The concepts of HOMO and LUMO are best explained using the molecular orbital diagram of C2
molecules.
σ*2pz
C2 molecules
π*2px π*2py

C C

LUMO
2p σ2pz 2p

π2px π2py

HOMO
Energy

σ*2s

2s 2s

σ2s
σ*1s

1s 1s

σ1s
Fig. 8: Molecular orbital diagram for C2 molecule
16

The highest occupied molecular orbital for a C2 molecule is π2px2 = π2py2, as the last two pairs of
electrons are filled in π2px = π2py. Hence, this is known as HOMO.
The lowest unoccupied molecular orbital for a C2 molecule is σ2pz, as it is the vacant orbital which
is of the least energy. Hence, this is known as LUMO.

Note

• T he removal of one electron from HOMO of a neutral species would give a positively charged
species.
• When electrons occupy LUMO of a neutral species with fully filled HOMO, will get a negatively
charged species.
• The molecular orbital theory for carbon monoxide molecule (CO) is complicated due to the
considerable electronegativity difference between carbon and oxygen.
• The discussion of molecular orbital diagrams for CO at this level is not feasible as there are many
theories that have to be covered as a prerequisite for this.
• The molecular orbital electronic configuration for CO is given as follows:
(σ1s2) (σ*1s2) (σ2s2) (σ2pz2) [π2p2x = π2py2] (σ*2s2)

Concepts of HOMO, LUMO, and MOT

According to the MOT diagram of N2 molecule, which of the following can be considered as the
HOMO and LUMO, respectively?
(a) σ2pz, σ*2pz (b) σ2pz, π2px (c) σ2pz, π*2px (d) π2px, π2py

Solution

Step 1: Molecular orbital electronic configuration for N2 is given by,

(σ1s2) (σ*1s2) (σ2s2) (σ*2s2) [π2p2x = π2py2] (σ2pz2) [π*2px = π*2py]
Step 2: Orbitals are filled according to the mentioned configuration and MOD for N2 is obtained
as given below.
The highest occupied molecular orbital (HOMO) for an N2 molecule is σ2pz, as the last two
electrons are filled in σ2pz.
The lowest unoccupied molecular orbital (LUMO) for an N2 molecule is π*2px = π*2py, as it is the
vacant orbital which is of the least energy.
Thus, HOMO and LUMO for N2 molecule can be considered as σ2pz, π*2px, respectively.
Therefore, option (c) is the correct answer.
17

σ*2pz

N π*2px π*2py N

σ2pz 2p
2p

π2px π2py

σ*2s
Energy

2s 2s

σ2s
σ*1s

1s 1s

σ1s

MOT and bond order

Which of the following has the highest bond order?

(a) CO (b) O2 (c) CO+ (d) O2+

Solution

Step 1: Number of electrons in the given molecules/ions are given as follows:

CO = 14 O2 = 16 CO+ = 13 O2+ = 15
Step 2: Bond order for each species using trick for MOT
CO = 3 O2 = 2 CO+ = (Exception 2): CO+ is a molecule with 13 electrons and its expected
bond order from the trick given above is 2.5. However, CO+ will exhibit a bond order of
3.5.
O2+ = 2.5
So, the species with the highest bond order among the given options is CO+.
Therefore, option (c) is the correct answer.
18

MOT and HOMO-LUMO concept

From which molecular orbital the electron is removed to form CO+ ion from CO?
(a) σ2pz (b) π2px (c) σ*2s (d) π2px, π2py

Solution

Step 1: F
 rom the point to be noted, we came across that molecular orbital diagram for CO is
complicated and thus, the configuration for CO is given by,
(σ1s2) (σ*1s2) (σ2s2) (σ2pz2) [π2p2x = π2py2] (σ*2s2)

Step 2: Removal of electrons from HOMO of CO will give CO+.

• T he removal of one electron from HOMO of a neutral species would give a positively
charged species. (Refer points to be noted under the HOMO-LUMO concept.)
• When electrons occupy LUMO of a neutral species (of a fully filled HOMO), it will give
a negatively charged species.
In case of CO, the highest occupied molecular orbital (HOMO) is σ*2s and the removal of one
electron from σ*2s would give CO+.
Hence, option (c) is the correct answer.

MO configuration and bond order (solved using the mentioned trick)

Which of the following pairs of species has the same bond order?
(a) N2, CO+ (b) N2, O2 (c) O22-, B2 (d) O2+, NO+

Solution

Step 1: Calculating total number of electrons present in the given pairs

N2 = 14; CO+ = 13
N2 = 14; O2 = 16
O22- = 18; B2 = 10
O2+ = 15; NO+ = 14
Step 2: Bond order for each pair using the trick for MOT
N2 = 3; CO+ = 3.5 (Exception 2: CO+ is an ion with 13 electrons and its expected bond order
from the trick given above is 2.5. However, CO+ will exhibit a bond order of 3.5).
N2 = 3; O2 = 2
O22- = 1; B2 = 1
O2+ = 2.5; NO+ = 3
So, among the given pairs of species, the one with the same bond order is O22-, B2.
Therefore, option (c) is the correct answer.
19

BOARDS NEET
Limitations of Molecular Orbital Theory

Even though MOT was successful in explaining the magnetic properties, existence and stability of
molecules, this theory has certain limitations. These limitations are as follows:
• The exact prediction of geometry or shape of molecules was not given by MOT.
• T he bonding in molecules/ions with more than two atoms (multi-atomic system) was not
explained by MOT.
• The reason behind the colour exhibited by various compounds was not given by MOT.

Puzzle From the Last Session

Puzzle

• I have a higher affinity to blood as compared to oxygen.

• I have a coordinate bond.
• On breathing, I can cause headache, dizziness, weakness, vomiting, chest pain, and
confusion.
• Large exposure to me can result in loss of consciousness and even death.
• Find my bond order.

• I’m CO (carbon monoxide) and my bond order is three.

• When I lose one electron, I become CO+ and my bond order will be 3.5 which is
the maximum that you would hear. (This was discussed as an exception when we
studied MOT.)
• Coordinate bonding in my structure is represented below. There is a coordinate pi
bond from oxygen to carbon.

C=O
Puzzle For This Session

Puzzle

• I am the gas involved in the Bhopal gas tragedy.

• Find the hybridisation of all the elements present in the gas.
20

Summary

Key Takeaways

Order of energies of MO for 1-14 electron system (2121 type) :

(σ1s) < (σ*1s) < (σ2s) < (σ*2s) < [π2px = π2py] < (σ2pz) < [π*2px = π*2py] < (σ*2pz)

Order of energies of MO for 15-20 electron system (1221 type) :

(σ1s) < (σ*1s) < (σ2s) < (σ*2s) < (σ2pz) < [π2px = π2py] < [π*2px = π*2py] < (σ*2pz)

1. Colour of molecules:
• It is explained using molecular orbital theory (MOT).
• When the molecular orbital of a compound contains the unpaired electrons, then that
compound is expected to exhibit a certain colour.
• When all the electrons in a molecular orbital are paired, then that compound is expected to
be colourless.

2. Magnetic behaviour :
• The extent of magnetic behaviour in a substance is given by the magnetic moment.
• Magnetic moments are expressed in the units of Bohr magneton (B.M.)
• M
 ore the number of unpaired electrons, more is the magnetic moment. An unpaired
electron makes a molecule act as a magnetic dipole.
• For diamagnetic substances, μ = 0 B.M. and for paramagnetic substances, μ ≠ 0 B.M.
 ormula for magnetic moment (μ) = √[n × (n+2)] B.M. (where n = Number of unpaired
• F
electrons and B.M. = Bohr magneton (unit of magnetic moment))

3. Bond order:
• Bond order is the number of chemical bonds between a pair of atoms.
• The formula is:
1
Bond order = (Number of electrons in BMO - Number of electrons in ABMO)
2
• Bond order affects certain bond parameters and stability of bonds as given below:
Bond strength ∝ Bond order
Stability ∝ Bond order
1
Bond length ∝
Bond order
Bond dissociation enthalpy ∝ Bond order
• H
 igher the bond order, higher is the stability of that bond, as there is the requirement of
higher amount of energy in order to dissociate that bond.
• B
 ond order is inversely proportional to the bond length. Thus, lower bond order leads to a
longer and weaker bond, and the bond becomes less stable.
• When the bond order of a particular molecule is obtained to be zero or negative, we can
say that the molecule will not exist in reality.
21

4. Trick to master molecular orbital theory

Electrons in a Electrons in a
Bond order Bond order
molecule molecule

1 0.5 11 1.5

2 1 12 2

3 0.5 13 2.5

4 0 14 3

5 0.5 15 2.5

6 1 16 2

7 0.5 17 1.5

8 0 18 1

9 0.5 19 0.5

10 1 20 0

Points to be noted from the trick for MOT

• O dd number of electrons: The molecules will exhibit paramagnetic nature and will be
coloured.
• E ven number of electrons (except 10 and 16): The molecules will exhibit diamagnetic nature
and will be colourless.
• (Exception 1): 10 and 16 electron species exhibit paramagnetic nature and are coloured. (This
is given in bold in the table.)
• (Exception 2): CO+ is an ion with 13 electrons and its expected bond order from the given trick
is 2.5. However, CO+ will exhibit a bond order of 3.5. (This is given in bold in the table.)
HOMO and LUMO
• The highest occupied molecular orbital for a C2 molecule is π2px = π2py, as the last two pairs
of electrons are filled in π2px = π2py. Hence, this is known as HOMO.
• The lowest unoccupied molecular orbital for a C2 molecule is σ2pz, as it is the vacant orbital
which is of least energy. Hence, this is known as LUMO.
• The molecular orbital diagram for a carbon monoxide molecule (CO) is complicated due to
considerable electronegativity difference between carbon and oxygen.
• The molecular orbital configuration for CO is given as follows:
(σ1s2) (σ*1s2) (σ2s2) (σ2pz2) [π2p2x = π2py2] (σ*2s2)

Limitations of molecular orbital theory (MOT)

• The exact prediction of geometry or shape of molecules was not given by MOT.
• T he bonding in molecules/ions with more than two atoms (multi-atomic system) was not
explained by MOT.
• The reason behind the colour exhibited by various compounds was not given by MOT.