SHAPES OF MOLECULES OR IONS USING

VSEPR THEORY
A Lab project work submitted to

KL University under the partial fulfillment of

B.Tech (1 Year) during 2017-18

By

Under the guidance of

………………….,

K.L. UNIVERSITY
Green fields,Vaddeswaram,Guntur Dist.522502

1
 DECLARATION

We declare that the project work entitled “…………………………………………”was carried out by us

during November 2017, and this work is not the same as that of any other and has not been

submitted for award of any other degree/diploma

Place: Signature of the Student

Date:

2
 K.L. UNIVERSITY
Green fields,Vaddeswaram,Guntur Dist.

CERTIFICATE
This is certify that this project work entitled “----------------------------------” By -----------------

-------------------------------is a bonified work carried out by them in Department of Chemistry.

Project supervisor Head of the Department

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 ACKNOWLEDGEMENT

We express my sincere gratitude to -------------------------------------------------for encouraging

and guiding us to undertake this project work.

We express my deep sense of gratitude to --------------------------------and ……………….our

beloved course lecturers of department for their encouragement.

Place:

Date:

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 CONTENTS

S.NO TOPIC PAGE.NO

1. ABSTRACT………………………………. 6

2. INTRODUCTION………………………… 7

3. AIM AND OBJECTIVES…………………. 8-11

4. REfERENCE……………………………….. 12

5. METHODOLOGY…………………………. 13-14

6. REVIEW Of LITERATURE…………… 15-20

7. CONCLUSION……………………………… 21

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 ABSTRACT:

VALENCEY SHELL ELECTRON PAIR REPULSION

VSEPR theory discuss about the repulsion between electrons in the

Valence shell of the electron.

In the project we shown the molecules in between the angle 120 to

180. We write this program by using switch case and using do loop. By input

We have given bond angle, Bond pair, Hybridization, lone pair, shape of the
molecule.

So, by the output when we give the name of the molecule or ion
then it shows its bond angle, hybridization of the molecule, lone pair, Bond
pairs of the molecule.

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. INTRODUCTION

VSEPR theory is used to predict the arrangement of electron pairs around non-
hydrogen atoms in molecules, especially simple and symmetric molecules,
where these key, central atoms participate in bonding to two or more other
atoms; the geometry of these key atoms and their non-bonding electron pairs in
turn determine the geometry of the larger whole.
The number of electron pairs in the valence shell of a central atom is determined
after drawing the Lewis structure of the molecule, and expanding it to show all
bonding groups and lone pairs of electrons. In VSEPR theory, a double
bond or triple bond are treated as a single bonding group. The sum of the
number of atoms bonded to a central atom and the number of lone pairs formed
by its nonbonding valence electrons is known as the central atom's steric
number.
The electron pairs (or groups if multiple bonds are present) are assumed to lie
on the surface of a sphere centered on the central atom and tend to occupy
positions that minimize their mutual repulsions by maximizing the distance
between them. The number of electron pairs (or groups), therefore, determines
the overall geometry that they will adopt. For example, when there are two
electron pairs surrounding the central atom, their mutual repulsion is minimal
when they lie at opposite poles of the sphere. Therefore, the central atom is
predicted to adopt a linear geometry. If there are 3 electron pairs surrounding
the central atom, their repulsion is minimized by placing them at the vertices of
an equilateral triangle centered on the atom. Therefore, the predicted geometry
is trigonal. Likewise, for 4 electron pairs, the optimal arrangement
is tetrahedral.

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. AIM AND OBJECTIVES

VSPER THEORY RULES:

1. Identify the central atom

2. Count its valence electrons.
3. Add one electron for each bonding atom.
4. Add or subtract electrons for change.
5. Divide the total of these by 2 to find the total.

TRIGONAL BIPYRAMIDAL:
Trigonal bipyramidal molecular geometry with two collinear axial

positions and three equatorial positions. An electron pair in an axial position

has three close equatorial neighbor’s only 900 away and a fourth much farther

at 1800, , while an equatorial electron pair has only adjacent pairs at 900 and

two at 1200. The repulsion from the close neighbours at 90o is more important,

so that the axial positions experience more repulsion than the equatorial

positions; hence, when there are lone pairs, they tend to occupy equatorial

positions as shown in the diagrams of the next section for steric number

five [10]. .

BENT’S RULE: An electron pair of a more electropositive ligand constitutes

Greater repulsion. This explains why the cl in PCLF4 prefers the equatorial is

Position and why the bond angle in oxygen difluoride (103.80) is smaller than

That of water (104.50). lone pairs are then considered to be a special case of

This rule, held by a “ghost ligand” in the limit of electro positivity.

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 Vibration of molecule may be thermally excited, we inspect the Boltzmann

Factor. b=(-e/kt), where e is the excitation energy of the vibrational mode,

The Boltzmann constant and T the absolute temperature. At 298 K(250c),

Typical values for the Boltzmann factor B are B=0.089 for ee E=500 cm-1;

B==0.0008 for E=1000cm-1;b=7x10-4 for E=1500cm-1.

Linear: In a linear model, atoms are connected in a straight line. The bond

angles, are set at 1800. For example, carbon dioxide and nitric oxide have a

linear molecular shape.

Trigonal planar:Molecules with the trigonal planer shape areSomewhat

triangular and in one plane(flat). Consequently, the bond Angles are set at

1200. For example, boron trifluoride.

BENT: Bent or angular molecules have a non-linear shape. For example, water

(H20), Which has an angle of about 1050. A water molecule has two pairs of

bonded electrons and two unshared lone pairs.

TETRAHEDRAL: Tetra-signifies four, and-hedral relates to a face of a solid,

So “tetrahedral” literally means “having four faces”. This shape is found when

There are four bonds all on one central atom, with no extra unshared electrons

Pairs. In accordance With the VSEPR(valence-shell electron pair repulsion

Theory), the bond angles between the electrons bonds are across (-

1/3) =109.470. For, example, methane(CH4) is a tetrahedral molecule

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TRIGONAL PYRAMIDAL: A trigonal pyramidal molecule has a pyramid-

like shape with a triangular base. Unlike the linear and trigonal planar shapes

but similar to the tetrahedral orientation, pyramidal shapes require three

dimensions in order to fully separate the electrons. Here, there are only three

pairs of bonded electrons, leaving one unshared lone pair. Lone pair-bond

repulsions change the bond angle from the tetrahedral angle to a slightly

lower value [9]. For example, ammonia (NH3).

BOND ANGLES mainly depend on the following three factors:

1.HYBRIDIZATION: bond angles depend on the state of hybridization of the

Central atom.

Hybridization: sp3, bond angle:1090, Example: CH4

Hybridization: sp2, bond angle:1200, example BCL3

Hybridization: sp, bond angle:1800, example: BECL2

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Generally, s-character increase in the hybrid bond, the bond angle increases.

2. LONE PAIR REPULSION: Bond angle is affected by the presence of the

lone

Pair of electrons at the central atom. A lone pair of electrons at the central

Atom always tries to repel the shared pair (bonded pair) of electrons. Due to

This, the bonds are displaced slightly inside resulting in a decrease of bond

Angle.

3.ELECRONEGATIVITY: If the electronegativity of the central atom

decreases,

Bond angle decreases.

Triple bonds repel other bonding-electrons more strongly than double

electrons more strongly than double bonds.

Double bonds repel other bonding-electrons more strongly than a single

Bonds.

“Bond length is defined as the distance between the centers of two covalently

Bonded atoms…. The higher the bond order, the stronger the pull between the

Two atoms and the shorter the bondlength. Generally, the length of the

bonded between two atoms is approximately the sum of the covalent radii

of the two atoms”.

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REFERENCES

1. MuMurry, John E. (1992), organic chemistry (3rd ed.) Belmont: wads

worth, ISBN 0-534-162118-5

2.Cotton, F, Albert; Wilkinson, Geoffery; Murillo, carlosA,;Bochmann,

Manfred (1999), Advanced inorganic chemistry (6th ed.), New York: Wiley-
Interscience , ISBN 0-471-19957-5

3. Alexandros chremos; Jack F. Douglas(2015). “when does a branched

polymer become a particle?”. J.chem.phys. 143:111104. Bibcode:2015Jchph:

143k 1104c doi.1063/1.4931483.

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 METHODOLOGY
#include<stdio.h>
int main()
{
char op;
int ch,i;
printf("enter your choice \n 1)CO2 \n 2)BF3 \n 3)SO2 \n 4)CH4 \n
5)NH3 \n 6)H2O \n 7)PCL5 \n 8)SF4 \n 9)CIF3 \n 10)XEF2 \n 11)SF6 \n
12)BrF5 \n 13)XeF4 \n 14)IF7 \n 15) Complete \n");
for(i=0;i<15;i++)
{
scanf("%d",&ch);
switch(ch)
{
case 1:
printf("CO2\n");
printf("shape of CO2 is = linear\n");
printf("lone pairs is =0\n");
printf("bond pairs is =2\n");
printf("bond angle is =180\n");
break;
case 2:
printf("BF3\n");
printf("shape of BF3 is = trigonal planer\n");
printf("lone pairs is =0\n");
printf("bond pairs is =3\n");
printf("bond angle is =120\n");
break;
case 3:
printf("SO2\n");
printf("shape of SO2 is = Bent\n");
printf("lone pairs is =1\n");
printf("bond pairs is =2\n");
printf("bond angle is =119\n");
break;
case 4:
printf("CH4\n");
printf("shape of CH4 is = tetrahedral\n");
printf("lone pairs is =0\n");
printf("bond pairs is =4\n");
printf("bond angle is =109.5\n");
break;
case 5:
printf("NH3\n");
printf("shape of NH3 is = trigonal pyramidal\n");
printf("lone pairs is =1\n");
printf("bond pairs is =3\n");
printf("bond angle is =107.8\n");
break;
case 6:
printf("H2O\n");
printf("shape of H2O is = Bent\n");
printf("lone pairs is =2\n");
printf("bond pairs is =2\n");
printf("bond angle is =104.48\n");
case 7:
printf("PCL5\n");
printf("shape of the PCL5 is = trigonal bipyramidal\n");

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 printf("lone pairs is =0\n");
printf("bond pairs is =5\n");
printf("bond angle is =90,120,180\n");
break;
case 8:
printf("SF4\n");
printf("shape of SF4 is = seesaw\n");
printf("lone pairs is =1\n");
printf("bond pairs is =4\n");
printf("bond angle is =180,173.1,120,101.6,90\n");
break;
case 9:
printf("CIF3\n");
printf("shape of CIF3 is = T-shaped\n");
printf("lone pairs is =2\n");
printf("bond pairs is =3\n");
printf("bond angle is =90,180\n");
break;
case 10:
printf("XEF2\n");
printf("shape of XEF2 is = linear\n");
printf("lone pairs is =3\n");
printf("bond pairs is =2\n");
printf("bond angle is =180\n");
break;
case 11:
printf("SF6\n");
printf("shape of SF6 is = octahedral\n");
printf("lone pairs is =0\n");
printf("bond pairs is =6\n");
printf("bond angle is =90,180\n");
break;
case 12:
printf("BrF5\n");
printf("shape of BrF is = square pyramidal\n");
printf("lone pairs is =1\n");
printf("bond pairs is =5\n");
printf("bond angle is =90,180\n");
break;
case 13:
printf("XEF4\n");
printf("shape of XEF4 is = square planer\n");
printf("lone pairs is =2\n");
printf("bond pairs is =4\n");
printf("bond angle is =90,180\n");
break;
case 14:
printf("IF7\n");
printf("shape of IF7 is = pentagonal bipyramidal\n");
printf("lone pairs is =0\n");
printf("bond pairs is =7\n");
printf("bond angle is =90,72,180\n");
break;
case 15:
printf(“completed”);
break;
}
}}

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 REVIEW OF LITERATURE

Flow chart:
start Enter int(ch,i)

printf("choose your number \n 1)CO2 \n 2)BF3

\n 3)SO2 \n 4)CH4 \n 5)NH3 \n 6)H2O \n 7)PCL5
\n 8)SF4 \n 9)CIF3 \n 10)XEF2 \n 11)SF6 \n
12)BrF5 \n 13)XeF4 \n 14)IF7 \n 15) Complete
\n")

For(“i=0;i
<=15;i++) NO k

yes

Cas
e:1

2 3 4 5 6 7 8 9 10 11 12
printf("CO2\n");printf("shape of CO2
is = linear\n");printf("lone pairs is
=0\n"); printf("bond pairs is =2\n");
printf("bond angle is =180\n");
13 14

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 2 3

Cas Cas
e:2 e:3

printf("BF3\n");printf("shap
e of BF3 is = trigonal
planer\n");printf("lone
pairs is =0\n");printf("bond
pairs is =3\n");
printf("bond angle is
=120\n");
printf("SO2\n");printf("shap
e of SO2 is =
Bent\n");printf("lone pairs
is =1\n");printf("bond pairs
4 is =2\n");printf("bond angle
is =119\n");

Case
:3

printf("CH4\n");printf("shape of
CH4 is =
tetrahedral\n");printf("lone
pairs is =0\n");printf("bond
pairs is =4\n");printf("bond
angle is =109.5\n");

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 5 6

Cas
Cas e:6
e:5

printf("NH3\n");
printf("shape of NH3 is =
trigonal pyramidal\n");
printf("lone pairs is
=1\n");printf("bond pairs is
=3\n");printf("bond angle is printf("H2O\n");
=107.8\n"); printf("shape of H2O is =
Bent\n");printf("lone
pairs is =2\n");
printf("bond pairs is
=2\n");printf("bond angle
is =104.48\n");

Cas
e:7

printf("PCL5\n"); printf("shape
of the PCL5 is
=trigonalbipyramidal\n");print("lone
pairs is =0\n"); printf("bond pairs
is =5\n");printf("bond angle is
=90,120,180\n");

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 8 9

Case
:8
Cas
e:9

printf("SF4\n");printf("shape of
SF4 is = seesaw\n");printf("lone
pairs is =1\n");printf("bond pairs
is =4\n");printf("bond angle is
=180,173.1,120,101.6,90\n");

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printf("CIF3\n");printf("shape
of CIF3 is = T-
shaped\n");printf("lone pairs
is =2\n");printf("bond pairs is
=3\n");printf("bond angle is
Case: =90,180\n");
10

printf("XEF2\n");printf("shape
of XEF2 is =
linear\n")printf("lone pairs is
=3\n");printf("bond pairs is
=2\n");printf("bond angle is
=180\n");

18
 11 12

Case
Case
:11
:12

printf("SF6\n");printf("shape
of SF6 is = octahedral\n"):
printf("lone pairs is =0\n");
printf("bond pairs is =6\n");
printf("bond angle is
=90,180\n");
printf("BrF5\n");printf("sh
ape of BrF is = square
pyramidal\n");printf("lone
pairs is=1\n");printf("bond
pairs is =5\n");
printf("bond angle is
13 =90,180\n");

Case 14
:13

Case
:14
printf("XEF4\n");printf("shape
of XEF4 is = square
planer\n");printf("lone pairs
is =2\n");printf("bond pairs is
=4\n");printf("bond angle is
=90,180\n"); a

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a k

printf("IF7\n");printf("shape
of IF7 is = pentagonal
bipyramidal\n");printf("lone
pairs is =0\n");printf("bond
pairs is =7\n");printf("bond
angle is =90,72,180\n");

Stop

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CONCLUSION:

In this project we show the bond angle ,bond pair ,shape of the
molecule according to the valence shell electron pair repulsion
theory .By this we have decrease the time for searching of the
molecules.

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