Calculations involving chemical equations

Key Points:

1) Construct the balanced chemical equation.

2) Find out the number of moles of the known substance.
3) Figure out the molar ratio of the substance involved in the question.
4) Calculate the number of moles of the substance to be found.
5) Using the above step, workout the mass (or) concentration (or) volume of the substance
needed to be found.

Worked example 10:

a) Calculate the volume of CO2 gas produced from the complete combustion of 3.5 moles of ethane.

Solution:
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Balanced chemical equation C2H6 + 3 ½ O2 2CO2 + 3H2O

Number of moles of the known substance 3.5 moles of ethane
Mole ratio of the substanc e from equation 1 mole C2H6 : 2 moles CO2

Calculate the number of moles of the unknown 1 mole of C2H6 gives 2 moles of CO2
substance Therefore, 3.5 moles must give
1= 2
3.5 = x
C ross multiply and rearrange for x 2 × 3.5
x= =7 moles
1
Volume of CO2 produced Volume = Moles x 22.7

= 7 x 22.7 = 158.9 dm3

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1. Stoichiometric Relationships
 Orbitals

Key Points:

• An atomic orbital refers to the area where more electrons can be found (area of high electron density).
• It is an electron charge cloud, which can be occupied by a maximum of two electrons with opposite
spin.

• Atomic orbitals can have different shapes; the shape depends on the electron distribution.
• The orbital in the s sub-level has a spherical symmetrical shape: probability of finding electron is the
same in all directions.
• The 3 orbitals in the p sub-level have a dumbbell shape; the three orbitals are labelled px, py and pz.

Orbital Diagrams

Key Points:

• In orbital diagram, electrons are shown as single-headed

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arrows.
• Each box in the diagram represents the orbital.
• To indicate electrons spin in opposite directions, the
arrows are pointing out in up/down directions.
Orbital diagrams can be asked to test
• Use the following principles to determine the electron
the understanding of all three rules. arrangement:

1. The Aufbau Principle: When filling sub-levels with

electrons, start with the lowest level, 1s. Each sub-level
is filled before starting to fill the sub-level of the next
highest energy.
2. Pauli Exclusion principles: an atomic orbital can only
hold two electrons if they have an opposite spin.
3. Hund’s Rule: Electrons fill orbitals of the same energy
to give the maximum number of electrons with spins the same.

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2. Atomic Structure
 Worked example: 4

Draw the orbital diagram for Nitrogen (N)

Solution:

Fig. 2.5 - Orbital Diagram of Nitrogen

Reason:
In Figure 2, all three 2p electrons in the orbital diagram are in separate orbitals, while two of the three
2p electrons in the diagram on the figure 1 are sharing a single orbital. So Figure 2 is the correct orbital
diagram, as it obeys Hund’s Rule. There is less electron-electron repulsion and, as a result, the electrons
have lower energies.

Shapes of s and p orbitals

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Fig. 2.6 - Electron Density of 1s, 2s and 3s Orbitals Fig. 2.7 - Electron Density of 2s and 2p Orbitals

Do I know now?

• To calculate the relative atomic mass of given isotopes with numerical percentage abundance.
• To calculate the relative atomic mass of given isotopes with the values given in a graph.
• To calculate the percentage abundance of each isotope when relative atomic mass is given.
• To distinguish line emission and continuous spectra.
• To write the electronic configuration of any atoms, ions and transition metals/ions.
• To write the electronic configuration of chromium and copper.
• To draw the orbital diagrams.
• To draw the shapes of s and p orbitals.

Want to challenge yourself with do I know now?

Exam style questions are available at:www.mrchemonline.com/publications
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2. Atomic Structure
 Variation in Ionisation energy across a period

“Ionisation energy increases from

left to right across a period in the
periodic table”

When you explain the variation in Ion-

isation energy, you must discuss below
the mentioned three key points in your
answer.

Fig. 12.3 - Ionisation Energy First Twenty Elements

Key Points:

• The charge on the nucleus.

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More protons in the nucleus, the more positively charged

it is, and the electrons are attracted more strongly towards
the nucleus.
• The number of electrons between the outer electrons and
the nucleus.
The outer-shell electrons are ‘shielded’ from the nuclear
charge by the inner-shell electrons. The overall charge
(Core Charge) is calculated by subtracting the number of
inner-shell electrons from the nuclear charge.
• The distance of the electron from the nucleus.
An electron close to the nucleus will be much more strongly
attracted than the electron further away.

Fig. 12.4 - Core Charge Calculation

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2. Atomic Structure
 Difference between shell, sub-shell and
orbital

Key Points:

• Electrons revolve around the nucleus in shells: K, L, M, N,

O, P, Q

• Each electronic shell consists of sub-shells:

K contains one sub-shell - s
L contains two sub-shells - s & p
M contains three sub-shells - s, p & d
N, O, P & Q contains four sub-shells: s, p, d & f

• Each sub-shell consists of some orbitals

where electrons exists (Each orbital can hold up to
2 electrons).
s contains 1 orbital and can hold up to 2 electrons.
p contains 3 orbitals and can hold up to 6 electrons.
d contains 5 orbitals and can hold up to 10 electrons.
Fig. 12.5 - Understanding Shells, Sub-shells and Orbitals
f contains 7 orbital and can hold up to 14 electrons.

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Key Points: Exceptions in Increase in
ionisation across the period 2

General trends explain that ionisation energy in-

crease from left to right across in the periodic table.
However, there are some exceptions in the periods.
Fig. 12.6 shows the general trend of first ionisation of
Fig. 12.6 - Ionisation Energy of Period 2 period 2.

Trend with Be and B / N and O are

commonly asked extended questions.

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2. Atomic Structure

Fig. 3.10 - The Electronegativity
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Fig. 3.11 - Trend in Electronegativity
Atoms that gain stability when an electron is
added will release more energy.
Element with lower ionisation energy can Electron affinity decreases down the group because ele-
easily lose its electron.
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3. Periodicity
Electronegativity
Key Concepts:
Electronegativity is the ability for an atom to attract a
bonding pair of electrons.
Across period
Electronegativity increases across the period:
• The core charge increases;
• The atomic radius decreases so the nucleus can attract
other electrons better;
• The difference in shielding effect is very limited.
Down the group
Electronegativity decreases down the group as:
• The number of main energy levels increases, increasing
the shielding effect on free electrons;
Electron Affinity
Key Concepts:
Electron affinity is the energy given out when an electron is
added to a gaseous atom.
X (g) + e- X- (g)
Across period
Electron affinity increases across the period, as element be-
comes more exothermic as it needs less electrons to get sta-
ble and atom decrease in size with increased core charge.
Exception: Don’t forget carbon is more exothermic than
nitrogen as half-filled orbitals are more stable.
Down the group
ment becomes less exothermic as the number of main ener-
gy levels (shells) increases. Increasing the shielding effect on
free electrons leads to weak attraction between the added
electron and the nucleus.
Exception: Chlorine is more exothermic than fluorine be-
cause of decrease in electron-electron repulsion.
 Key Points: Chromium and Copper – Exception
Electronic Configuration of Chromium is [Ar] 3d5 4s1 not
[Ar] 3d4 4s2. Explain why?

• [Ar] 3d5 4s1 is the preferred arrangement and appears to

be more stable in terms of energy.
• The 3d sub-level is half-filled (half-filled or completely
filled orbitals are more stable than a partially filled
orbital).
• 3d and 4s are so close together they can be considered as
degenerate orbitals.
• Electrons from 4s jump towards 3d to make it half-filled
and stable.

Electronic Configuration of Copper is [Ar] 3d10 4s1 not

[Ar] 3d9 4s2. Explain why? Fig. 13.1 - Energy Level

• Electrons fill from 4s followed by 3d.

Same as above, except the electron jumps from 4s towards 3d
to make it completely filled and becomes stable.
Key Points: Scandium and Zinc are not
transition elements – Exception
• Electron lost from 4s followed by 3d.
• 3d and 4s energy level are close to
each other.
• 4s is at lower energy level than 3d.

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Scandium is not a transition element. Explain why?
• Electronic configuration of Sc is [Ar] 3d1 4s2
• One ion of scandium is 3+
• Electronic configuration of Sc3+ [Ar] 3d0 4s0
• As its d-orbital becomes empty scandium is not a transition
element (refer to the definition).

Zinc is not a transition element. Explain why?

• Electronic configuration of Zn is [Ar] 3d10 4s2
• One ion of zinc is 2+
• Electronic configuration of Zn2+ [Ar] 3d10 4s0
• As its d-orbital is completely filled, zinc is not a transition
element (refer to the definition).

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3. Periodicity
 Key Points: Why is [Cu(H2O)6 ]2+ blue)?
• The d-orbitals are split into two groups at different energies.
• When white light falls on the complex, Cu2+ absorbs certain
frequencies of visible light at the orange end of the spectrum
to promote an electron from the lower energy level to the
higher energy level.
• The light that is reflected is the complementary colour to the
light absorbed, which is blue.

Key Points: Factors affecting the colours of a

Fig. 13.2 - Colour Wheel
complex ion
• Nature of the metal ion (different metals have different
electronic configuration).
• Oxidation state of the metal ion (higher the charge, greater
the splitting in the d-orbitals which absorbs higher frequency
of light).
• The nature (size) of the ligand.

Key Points: Size of the ligand using spectro

chemical series
• NH3 creates higher split compared with OH-, therefore a
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higher frequency of light will be absorbed by complex

containing NH3 ligand.

Fig. 13.4 - Charge of The Metal Ion

Key Points: Charge of the metal ion
• Higher the charge, higher the splitting. For example, Ir3+ splits
more than Fe2+.

Key Points: Magnetic Properties of Transition

Metal Compounds
Fig. 13.5 - Paramagnetism
• Paramagnetism substances are attracted to a magnetic field
because it has one or more unpaired electrons.

• Diamagnetism substances are not attracted to a magnetic

38 Fig. 13.6 - Diamagnetism field (weakly repelled) because the electrons are paired up.

3. Periodicity
 Worked example 4:

Predict whether the following reaction will be spontaneous at 25°C.

3O2 (g) 2O3 (g)

∆Hθ = 285 kJ mol-1 ∆Sθ = -140 J K-1 T = 25°C = 298 K

Solution: ∆Gθ = ∆Hθ - T∆Sθ

-140
= (285) – (298 x )
1000
= 326.72 kJ mol-1
Since the overall value is positive this reaction is a non-spontaneous reaction.

Worked example 5:

Find the minimum temperature at which the following reaction will be spontaneous.
CH4 (g) + 2O2 (g) CO2 (g) + 2H2O (l)

∆Hθ = -890 kJ mol-1 ∆Sθ = -242 J K-1 T=?

Solution: Note: A value of ∆Gθ = 0 is the lowest value at which the reaction is spontaneous.
-242
0 = -890 – T ( )
1000
T = 215 K

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This reaction becomes spontaneous above 215 K

Enthalpy change of solution

Enthalpy change of solution, ∆Hθsol, is the enthalpy change when one mole of solute is dissolved in excess
solvent to form a solution of infinite dilution.
In the process of making the solution, a solute needs to undergo the process of enthalpy
change of hydration by breaking its lattice structure.

Enthalpy change of hydration ∆Hθhyd, is the enthalpy change when one mole of gaseous ions are
surrounded by water molecules to form an infinitely dilute solution.

Summary: H latt H hyd H sol

Unknown value from this process can be calculated using
According to Hess’s Law:
the Hess’s Law Clock wise = Anti-clock wise

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5. Energetics
Solution: [H+]2 = Ka x [HA]

[H+] = √(Ka × [HA]) = √(10-4.87× 0.200) = 1.64 x 10-3

pH = -log (1.16 x 10-3) = 2.78

Calculating the pH for the solution

(a weak acid and a strong base)

Key Point:
For every mole of strong base (OH-) added one mole of weak
acid (HA) is used up and one mole of a salt (A-) is formed.
Use the similar steps from worked example 5 to find the excess
moles.
Excess Moles

• Calculate [OH]-

• Use Kw to find [H]+

• Find pH

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Worked Example 6:

Calculate the pH of the solution formed when 40 cm3 of 0.200

mol dm-3 ethanoic acid (pKa = 4.76) is added to 90 cm3 of 0.100
mol dm-3 NaOH.
40
Solution: Moles of HA = x 0.200 = 0.008
1000
90
Moles of OH- = x 0.100 = 0.009 (Excess)
1000
Excess moles of OH- = 0.009 – 0.008 = 0.001moles

Calculate the concentration of excess OH-

0.001
[OH-] = 130
= 0.0076 mol dm-3
1000 113
8. Acid and Bases
 • The above process is considered to be the slowest process
where an intermediate negative ion forms with both added
group and leaving group shown with the dotted bonds.
• Following the process Br gets displaced to form alcohol in
a quick time.
• Since two species (OH- and Br) are involved in the
rate-determining step this reaction is called SN2 reaction
with rate of second order.
• Rate depends upon the concentration of both nucleophile
and halogen.

Fig. - 20.2 - 3D representation of SN2 Mechanism

SN1 Mechanism
Isomers of tertiary alcohol forms a The mechanism below shows how a nucleophile (hydroxide) attacks
racemic mixture. a tertiary carbocation to form tertiary alcohol and how hydroxide
(nucleophile) is substituted with a halogen to form an alcohol.
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• Draw the polarity between carbon (δ+) and halogen (δ-)

bond in halgenoalkane.
• This reaction involves two steps.
• First step is the slowest step and is considered to be a RDS.
• C-Br breaks in the first step to form carbocation, leaving
the nucleophile to attract the carbocation (C+) in the
second step to form tertiary alcohol. This needs to be
indicated using a curly arrow (arrow leaves from C-Br
bond in first step and nucleophile attracts the carbocation
in the second step).
• Since one atom (Br) is involved in the rate-determining
step (slow step) this reaction is called SN1 reaction with the
154 rate of first order.

10. Organic Chemistry

 Measurement and Data Processing

High Resolution NMR spectra

Difference between low resolution NMR spectra and high resolution NMR spectra is the split. High
resolution NMR spectra picks the signals and split into clusters of smaller peaks due to the presence of
H atoms on adjacent atoms.

Fig. 11.13 - Differences Between Low Resolution Spectrum and High Resolution Spectrum

Spin Splitting Patterns

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Fig. 11.4 - Splitting Pattern

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11. Measurement and Data Processing