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Lecture 3 MOT (CHEMISTRY)

The document presents an overview of Molecular Orbital Theory (MOT), which explains the bonding between atoms and predicts molecular properties such as shape and magnetism. It discusses atomic and molecular orbitals, the principles of MOT, and the significance of bond order in determining molecular stability. Key concepts include sigma and pi bonds, the Heisenberg Uncertainty Principle, and the application of quantum mechanics in understanding electron distribution.

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18 views21 pages

Lecture 3 MOT (CHEMISTRY)

The document presents an overview of Molecular Orbital Theory (MOT), which explains the bonding between atoms and predicts molecular properties such as shape and magnetism. It discusses atomic and molecular orbitals, the principles of MOT, and the significance of bond order in determining molecular stability. Key concepts include sigma and pi bonds, the Heisenberg Uncertainty Principle, and the application of quantum mechanics in understanding electron distribution.

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bulletzainali
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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ORGANIC AND

INORGANIC
CHEMISTRY

Presented by: Engr Waqas Ahmed


MOLECULAR
ORBITAL THEORY
INTRODUCTION
 MOT - initially developed by Robert S. Mullikan.
- the bonding between atoms is described.
- provides answers to more complex questions.
- allows one to predict the distribution of
electrons

 And this in turn can help predict molecular properties


such as shape, magnetism, and Bond Order.
Atomic Orbitals
 Heisenberg Uncertainty Principle states that it is impossible to
define what time and where an electron is and where is it going
next. This makes it impossible to know exactly where an electron is
traveling in an atom.
 Since it is impossible to know where an electron is at a certain time,
a series of calculations are used to approximate the volume and
time in which the electron can be located. These regions are called
Atomic Orbitals. These are also known as the quantum states of the
electrons.
 Only two electrons can occupy one orbital and they must have
different spin states, ½ spin and – ½ spin (easily visualized as
opposite spin states).
 Orbitals are grouped into subshells.
 This field of study is called quantum mechanics.
PRINCIPLES OF MOT
 In molecules, atomic orbitals combine to
form molecular orbitals which surround
the molecule.

Molecular Orbitals

Bonding Anti bonding


 Molecular bonds have lower potential
energy than in separate atomic orbitals.
 Thus, electrons prefer to stay in a
molecular bond.
Followi
ng both like energies.
the Atomic orbitals of
Pauli ex
clusion
principl
e Principles
and
Hund's
rule
Equal
Order of Energy no. of
orbitals
Antibonding
Molecular
Orbital

Bonding
Molecular
Orbital
SIGMA BONDS (σ)
 They are symmetrical about the axis

Antibonding
Sigma Orbital
Bonding Sigma
(abbreviated Orbital
σ*)
(abbreviated σ)
PI BONDS (π)
 The pi bonding bonds as a side to side
overlap, which then causes there to be
no electron density along the axis, but
there is density above and belong the
axis.
DETERMINING BOND ORDER
 Bond Order indicates the strength of the
bond. The higher the Bond Order, the
stronger the bond.

Bond Order= 1/2(a-b)


where, a = number of e- in bonding Molecular
Orbitals
b = number of e- in antibondng Molecular
STABILITY OF THE MOLECULE
 If the Bond Order is Zero, then no bonds
are produced and the molecule is not
stable (for example He2).
 If the Bond Order is 1, then it is a single
covalent bond.
 The higher the Bond Order, the more
stable the molecule is.
Atomic and Molecular
Orbitals
 In atoms, electrons occupy atomic orbitals, but in molecules they
occupy similar molecular orbitals which surround the molecule.
 The two 1s atomic orbitals combine to form two molecular orbitals, one
bonding (s) and one antibonding (s*).

• This is an illustration of
molecular orbital diagram of
H2.
• Notice that one electron
from each atom is being
“shared” to form a covalent
bond. This is an example of
orbital mixing.

http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html
Molecular Orbital Theory

 Each line in the diagram represents an


orbital.
 The molecular orbital volume
encompasses the whole molecule.
 The electrons fill the molecular orbitals of
molecules like electrons fill atomic
orbitals in atoms
Molecular Orbital Theory
 Electrons go into the lowest energy
orbital available to form lowest
potential energy for the molecule.
 The maximum number of electrons in
each molecular orbital is two. (Pauli
exclusion principle)
 One electron goes into orbitals of equal
energy, with parallel spin, before they
begin to pair up. (Hund's Rule.)
Molecular Orbital Diagram
(H2)

http://www.ch.ic.ac.uk/vchemlib/course/mo_theory/main.html
MO Diagram for O2

http://www.chem.uncc.edu/faculty/murphy/1251/slides/C19b/sld027.htm

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