CHEMISTRY TASK

DETERMINING THE MOLECULAR SHAPE

(USING VSEPR AND HYBRIDIZATION THEORY)

Created by: Name Class Number : Restu Waras Toto : XI IPA 2 : 23

SMAN 1 BANTUL
Jl. Wachid Hasyim Sumuran Palbapang Bantul

ACADEMIC YEAR

2011/2012

MOLECULAR SHAPE
Molecules that consists of only 2 atoms are linear in shape. However, for molecules with 3 atoms or more, the shape varies. The basic for understanding molecular shape is the Lewis structure. It provides information on the bonding and non-bonding electron pairs around central atom. These pairs of valence electrons undergo electrostatic force because of their charge. With this understanding, in 1970 R.G. Gillespie proposed VSEPR (Valence Shell Electron Pair Repulsion) . Theory that states: Pairs of electron that are negatively charged will keep their distance as far apart as possible, thus minimizing the repulsion between them

Figure 1. The position both (valence) electron pairs in 180 0 gives minimum repulsion. The VSEPR theory was further developed for molecules with multiple bonds where these bonds were treated as electron pairs that are contained in an electron domain. Later, the concept of electron domain was also applied to non -bonding pairs around the central atom. Consequently, electron domain can be distinguished into:  Bonding Electron Domain (BED) Contains pairs of bonding electron  Non-Bonding Electron Domain (NBED) Which contains pairs of non -bonding electrons.

Basic Shapes of Molecules.

 Linear

Figure (a) Linear molecule with 2 and 3 atoms. The bonding forms a 180 0 angle.

DETERMINING THE MOLECULAR SHAPE

 Planar triangular

Figure (b) Planar triangular molecule with 4 atoms. Thebonding forms 120 0 angle.

 Tetrahedral

Figure (c) Tetrahedral molecule with 5 atoms. The bonding forms 109.5 0 angle.

 Trigonial bipyramidal

Figure (d) Trigonal bipyramidal molecule with 6 atoms. The 3 equatorial bonds form an equatorial angle of 120 0 and the 2 axial bonds form an axial angle of 90 0 with the equator.

 Octahedral

Figure (e) Octahedral molecule with 7 atoms. The bonding form a 90 0 angle.
DETERMINING THE MOLECULAR SHAPE

Later on, the definition of electron domain was also extended for single bonds. In addition, the number of electrons in a domain was not limited anymore, meaning that the more electrons there are, the greater the repulsion will be. Eventually, the extension of the VSEPR theory bred another name of the theory, called the Electron Domain Theory. There is also another way to find a molecular shapes. The second way is Hybridization Theory. The Hybridization Theory will be explained after Electron Domain Theory.

1. USING ELECTRON DOMAIN THEORY

TABLE 1 Steps to predict molecular shapes. No 1 Steps Write down the Lewis structure H2O molecules CO2 molecules

Determine thenumber of electron domains around the central atom. Note, double bond 4 electron domains (2 is considered as one domain. BED and 2 NBED) Distinguish bonding electron domain (BED) and non-bonding electron domain (NBED). Determine the basic geometry based on the number of electron domains.  2 electron domains = linear  3 electron domains = planar triangular  4 electron domains = tetrahedral  5 electron domains = trigonal bipyramid  6 electron domains = octahedral Place the central atom at the center of the geometry. Draw lines connecting the central atom to the endpoints of the geometry.

2 electron domains (2 BED and 0 NBED)

DETERMINING THE MOLECULAR SHAPE

Place the non-bonding electron domains at the endpoints of the geometry. (NBED requires more space compared to BED) Notes: 1. For trigonal bipyramid geometry, the NBED will occupy an equatorial position. 2. For tetrahedral geometry, the first NBED may occupy any position but the second must occupy the opposing position Place the bonding electron domains and write down the respective atoms.

According to the Electron Domain Theory, the order of repulsion between bonding and non-bonding electron domains is as follows: NBED-NBED>NBED-BED>BEDBED This means that NBEDs tend to push the BEDs closer thus reducing the bond angle. Note the order of repulsion strength for BED is based on theumber of its atoms as follows:

Draw the molecular shape without the line connecting the non-bonding electron domains to the central atom.

DETERMINING THE MOLECULAR SHAPE

The molecular shape can be determined using the following formula AXnEm Where: A = central atom X = atoms bonded to the central The shape of H 20 atom molecule is planar V or E = non-bonding electron non-linear domain (BED) n = number of BED m = number of NBED From the formula obtained, use table 1 to determine the molecular shape. The molecular shapes can also be drawn like those given in Table 1. Note that the drawings of the multiple bonds and single bonds are identical.

The shape of CO2 molecule is linear

10

Table 2 The following table contains a summary on how to use the AXnEmformula to predict molecular shapes. Electron domains around central atom 2

Number of BED (n) 2

Number of NBED (m) 0

AXnEm

Molecular shape

Bond angle

Structure

Example

AX2

Linear Trigonal planar (Triangular planar) Bent

180 0

BeCl 2, BeF2, CO2 BCl 3, BF3, SO3 SO2, SnI 2, GeF2, 

3 3 2

AX3

120 0

AX2E

<120 0

4 4 3

AX4

Tetrahedral

109.5 0

CH4, CCl 4

AX3E

Trigonal pyramidal

<109.5 0

NH3, NF3

DETERMINING THE MOLECULAR SHAPE

AX2E2

Bent/Vshaped or non-linear

<109.5 0 120 0 (EquEqu) 180 0 (Ax-Ax) 900(AxEqu) <120 0 (EquEqu) 900(AxEqu) 180 0 (Ax-Ax) 900(AxEqu) 180 0 (Ax)

H20

AX5

Trigonal bipyramidal

PCl 5, PF6

4 5

AX4E

Seesaw (Distorted tetrahedral)

SF4

AX3E2

T-shaped

ClF3

AX2E3

Linear

XeF2, 

AX6

Octahedral

900

SF6

AX5E

Square pyramidal

900(AxEqu)

BrF5, XeOF4

4 3 2
**Note:

2 3 4

AX4E2 AX3E3 AX2E4

Square planar -

900 -

XeF4

- There are only 3 shapes ofmolecule with 6 electron domains around the central atom although theoretically there can be more, - Ax = Axial, Equ = Equatorial.

DETERMINING THE MOLECULAR SHAPE

2. USING HYBRIDIZATION THEORY

The shape of molecules can be predicted using domain theory. But, this theory could not explain how the molecules get their shape. As an example, domain theory states that methane (CH4) is tetrahedron-shaped molecule with 4 equivalent C- H bonding. The fact of experiment appropiate with this prediction. At basic stage, carbon (Z = 6) has electron configuration below:
6C

: 1s2

2s2

2p2

With those configuration above, carbon only has an ability to make 2 covalent bondings. Because carbon can form 4 covalent bondings, we can assume that 1 electron from 2s orbital is promoted to 2p orbital so that the carbon has 4 single electrons in orbital 2s and 2p. : 1s2 2s2 2p2 6C

Hybridized, become:
6C

: 1s2

2s2

2p2

Though, the four electrons are not equivalent, one electron at 2s orbital and three electrons at 2p orbital, so it can not explain why carbon in CH 4 can form four equivalent covalent bondings. To explain it, we can say that when carbon forms covalent bonding with hydrogen atoms, 2s orbital and the three 2p orbital experience hybridization proccess forming equivalent orbitals. The hybridized orbitals are denoted by sp3 which states the origin place, those are 1 from orbital s and 3 from orbital p. Hybridization not also as regard as energy level, but also the orbital shapes. Now, carbon atom with 4 hybrid orbital sp3 can form 4 covalent bonding, each of them with one atom hydrogen form CH 4. So, hybridization is the fusion of orbitals from different energy level to be orbitals with equal energy level. The number of hybrid orbitals are the same with the number of orbitals involved in the hybridization proccess. The number of orbitals are the same with the number of electron domain in the molecule.

DETERMINING THE MOLECULAR SHAPE

The type of hybridization Origin orbitals Hybrid orbitals Shape of orbital Picture

s,p

sp

Linear

s,p,p

sp2

Trigonal planar

s,p,p,p

sp3

Tetrahedral

s,p,p,p,d

sp3d

Trigonal bipyramidal

s,p,p,p,d,d

sp3d2

Octahedral

DETERMINING THE MOLECULAR SHAPE