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The Concept of Bond Order : Rapid and New Innovative Methods for Prediction
of Bond Order of Diatomic and Polyatomic Molecules / Ions Without Using
Molecular Orbital Theory in a Ve...

Article in Indian Journal Of Applied Research · September 2016

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ORIGINAL Research Paper Chemistry Volume : 6 | Issue : 9 | September 2016 | ISSN - 2249-555X | IF : 3.919 | IC Value : 74.50

The Concept of Bond Order : Rapid and New Innovative

Methods for Prediction of Bond Order of Diatomic and
Polyatomic Molecules / Ions Without Using Molecular
Orbital Theory in a Very Short Time
In the Classroom; Physical Chemistry; Molecular Orbital Theory; Diatomics, Polyatomics;
Keywords Bond Order; Lewis Structures; Active Learning.

PROFESSOR (Dr.) VIRENDRA Kumar Jain

Department of Chemistry, Manav Rachna University, Faridabad -121004, Haryana, India.
ABSTRACT For the prediction of electronic and molecular properties of a substance a clear understanding of the
concept of bond order is vitally important to students of chemistry in undergraduate, graduate and also
in postgraduate level. Knowing the values of bond order students are able to solve different kinds of problems related
to bond length, bond strength, bond dissociation energy, thermal stability and reactivity of the molecules/ ions. Several
studies have noted that the prediction of bond order using molecular orbital theory (MOT) for diatomic and polyatom-
ic molecules / ions is very difficult for students at all levels of learning chemistry. The methods generally used to find
the bond order of diatomic and polyatomic molecules / ions are time consuming because these are based on MOT
and electronic structure of the molecules / ions. On the basis of our investigation of a large number of diatomic and
polyatomic molecules / ions, we report here new innovative methods for prediction of bond order in a very short time
without using MOT and electronic structure of the molecule / ion. We can strongly recommend that these methods will
be very useful and rapid for the prediction of bond order of a large number of diatomic and polyatomic molecules /
ions.

Introduction we find that, in general, an atom forms an equivalent num-

The nature of chemical bonding and molecular geometry ber of bonds to the number of unpaired electrons present
is mainly described in terms of valence bond theory (VBT). in it. For example, hydrogen, oxygen and nitrogen atoms
The main postulate of valence bond theory is that bonds are having one, two and three unpaired electrons, respec-
result from the sharing of electrons in overlapping of orbit- tively, and these atoms form the same number of bonds
als of bonded atoms. These orbitals may be pure atomic i.e. one, two and three respectively. So, we can say that
orbitals or hybridized atomic orbitals of individual atoms. each atom has a tendency to complete the duet of its
VBT describe the electrons in overlapping orbitals of each and every atomic orbital, if possible, by bond forma-
bonded atoms as being localized in the bonds between tion and this is called ‘duet rule’ or ‘law of duet’.
the two atoms involved in bonding. The concept of hy-
bridization based on VBT is used to predict the geometry Utility of Bond Order :
of a molecule or ion. For the prediction of electronic and molecular proper-
ties of a substance a clear understanding of the concept
In molecular orbital theory (MOT), we postulate that mo- of bond order is vitally important to students of chemistry
lecular orbitals (MOs) are formed by the combination of in undergraduate, graduate and also in postgraduate lev-
atomic orbitals on different atoms, so that electrons in el. Knowing the values of bond order students are able to
them belong to the molecule as a whole. In some polya- solve different kinds of problems related to bond length,
tomic molecules, a molecular orbital may extend over only bond strength, bond dissociation energy, thermal stability
a fraction of the molecule. So, the prediction of bond or- and reactivity of the molecules / ions.
der between bonded atoms using MOT might be not as
accurate as predicted by VBT. VBT is descriptively attrac- Several studies have noted that the prediction of bond or-
tive and it lends itself well to visualization. MOT gives bet- der using molecular orbital theory (MOT) for diatomic and
ter descriptions of electron cloud distributions, bond en- polyatomic molecules / ions is very difficult for students
ergies and magnetic properties, but its results are not as at all levels of learning chemistry. The methods generally
easy to visualize. VBT and MOT are alternative descrip- used to find the bond order of diatomic and polyatomic
tions of chemical bonding. They have strengths and weak- molecules / ions are time consuming [1,2,3,4,5] because
nesses, so they are complementary. these are based on MOT and electronic structure of the
molecules / ions.
What is a Chemical Bond ?
We define chemical bond as “when attractive and repul- Recently, Arijit Das [6,7 ] reported new innovative meth-
sive forces between two atoms are well balanced or when ods for prediction of bond order of diatomic molecules /
these attractive and repulsive forces are in equilibrium then ions and oxide based acid radicals in a very short time
chemical bond formation takes place”. but when we go through the research articles we found
that the methods were not common for all the species and
Need of Chemical Bond Formation : are not applicable for polyatomic molecules such as BF3,
Each atom has a tendency to acquire the electronic con- CH4, CO2 etc. [6,7 ]. On the basis of our investigation of a
figuration of its nearest inert gas, if possible, that is why, large number of diatomic and polyatomic molecules / ions,
it forms a number of bonds. But, there are so many mol- we report here new innovative methods for prediction of
ecules and ions in which atoms are not having inert gas bond order in a very short time without using MOT and
configuration. If we go through the electronic configura- electronic structure of the molecule / ion. We use concepts
tions of some atoms, and molecules formed by them then and rules of atomic structure as basic approach for finding

INDIAN JOURNAL OF APPLIED RESEARCH X 143

 ORIGINAL Research Paper Volume : 6 | Issue : 9 | September 2016 | ISSN - 2249-555X | IF : 3.919 | IC Value : 74.50

the bond order of different diatomic and polyatomic mole- atom is 4. Hence the calculated bond order comes out to
cules and ions. By knowing the electronic configurations of be (4÷3) = 1.33. This method for calculation of bond order
bonded atoms in a covalent molecule or ion we can easily takes at least 4 to 5 minutes.
predict the bond order between two bonded atoms.
Methodology and Results
How to determine Bond Order ? To simplify the calculation of bond order in a very short
Bond order is a number which is used to define the de- time we predict a method in which we require only one
gree of covalent character present between two bonded canonical structure of the molecule / ion.
atoms in a molecule / ion. It is mainly based on MOT. In
order to figure out the bond order of a diatomic molecule Bond Order = 1 + ( Number of π bonds ÷ Number of
/ ion , first we need to know the molecular orbital (MO) σ bonds)
energy level diagram or molecular electronic configuration
of the molecule / ion then we can predict the bond order But the disadvantage of this formulation is that first we
of concerned molecule / ion using the following general have to draw at least one electronic structure of the mol-
formulation : ecule / ion which is time consuming process. So, to keep
the matter in mind, we formulate here new innovative
Bond order = ½ ( Ne BMO – Ne ABMO) methods for calculation of bond order of molecules / ions
in a very simple way and these methods are not based on
Where Ne BMO = Number of electrons present in bond- MOT or do not require the electronic structure of the mol-
ing molecular orbitals (BMO), ecules / ions and are also less time consuming.

Ne ABMO = Number of electrons present in anti-bonding For diatomic and mono centric molecules/ ions we formu-
molecular orbitals (ABMO), late the following equation :

But the drawback of this formulation is that first we have Bond Order = [½ {(CEA ± C ) + (PEA ±A)} ] / Np
to draw the MO energy level diagram or write the molecu-
lar electronic configuration of the molecule / ion which is CEA = Number of unpaired electrons present in the cen-
time consuming process. For example in case of O2 mol- tral atom after loosing one or more electrons,
ecule if we draw MO energy level diagram then we find
that there are 10 electrons in BMO and 6 electrons in PEA = Total number of unpaired electrons present in pe-
ABMO, hence the calculated bond order using above for- ripheral atoms after gaining one or more electrons,
mulation comes out to be two and this whole process is
very much time consuming. C = Charge on cation or number of electrons lost by cen-
tral atom,
For polyatomic molecules / ions, bond order can be calcu-
lated using following equation : A = Charge on anion or number of electrons gained by
peripheral atoms,
Bond Order = Nb / Nrs
Np = Total number of peripheral atoms.
Where Nb = total number of bonds present between two
concerned bonded atoms in all resonating structures, Values of predicted bond order using above equation for
different systems are given in tables 1-4.
Nrs = total number of resonating structures of given mol-
ecule / ion. Table 1. Predicted Bond Order of Some Diatomic Mol-
ecules.
This formulation also requires all possible canonical elec-
Formula of Dia-
tronic structures of the molecule / ion which is again very S. No. CEA PEA Bond Order
tomicMolecules
much time consuming process. For example, if we want to
predict the bond order between carbon and oxygen atom 1. H2 1 1 1
in CO2 and CO32- , then first we have to draw their all pos- 2. He2 0 0 0
sible electronic structures, which are as follow:
3. Li2 1 1 1
O1=C1=O2 ↔ +
O1≡C1―O2- ↔ -O1―C1≡O2+ 4. Be2 0 0 0
5. B2 1 1 1
(1) (2) (3)
6. C2 2 2 2
So, bond order between carbon atom (C1) and oxygen 7. N2 3 3 3
atom (O1) comes out to be ( 6÷3) =2 . Similarly for carbon-
ate ion bond order can be predicted as : 8. O2 2 2 2
9. F2 1 1 1
10. CN 2 3 2.5
11. NO 3 2 2.5
. 12. CO 4 2 3

(1) (2) (3) 13. HF 1 1 1

14. Ne2 0 0 0
There are 3 canonical structures of carbonate ion and to-
15. HCl 1 1 1
tal number of bonds present between carbon and oxygen

144 X INDIAN JOURNAL OF APPLIED RESEARCH

ORIGINAL Research Paper Volume : 6 | Issue : 9 | September 2016 | ISSN - 2249-555X | IF : 3.919 | IC Value : 74.50

Table 2. Predicted Bond Order of Some Diatomic Ions. 19. IF3 3 3 3 1

20. IF5 5 5 5 1
S. No. Formula of Bond
CEA PEA C A
Diatomic Ions Order
21. IF7 7 7 7 1
1. H2+ 0 1 1 - 0.5 22. XeF2 2 2 2 1
2. H2-
1 0 - 1 0.5 23. XeF4 4 4 4 1
24. XeF6 6 6 6 1
3. He2+ 1 0 1 - 0.5
25. XeO3 6 6 3 2
4. Li2+ 0 1 1 - 0.5 * Number of unpaired electrons vary with electronegativity
and number of peripheral atoms.
5. Be2+ 1 0 1 - 0.5
Table 4. Predicted Bond Order of Some Polyatomic
6. B2+ 0 1 1 - 0.5
Ions..
7. C2+ 1 2 1 - 1.5 Formula of
S. Bond
Polyatomic CEA* PEA C A Np
8. N2 +
2 3 1 - 2.5 No. Order
Ions

9. O2+ 3 2 1 - 2.5 1. BO33- 3 3 - 3 3 1

10. CN+ 1 3 1 - 2.0 2. CH3 +

3 3 1 - 3 1
3. CH3 -
4 2 - 1 3 1
11. NO+ 4 2 1 - 3.0
4. CO3 2-
4 4 - 2 3 1.33
. 12. CO+ 3 2 1 - 2.5
5. NH4 +
4 4 1 - 4 1
13. C2- 2 3 - 1 2.5
6. NH2 -
3 1 - 1 2 1
14. O2- 2 1 - 1 1.5
7. NO2 +
4 4 1 - 2 2
15. O22- 2 0 - 2 1.0 8. NO2 -
3 3 - 1 2 1.5
16. CN -
4 2 - 1 3.0 9. NO3 -
3 5 - 1 3 1.33

17. NO -
3 1 - 1 2.0 10. H3O +
3 3 1 - 3 1

18. N2- 3 2 - 1 2.5 11. SiO4 4-

4 4 - 4 4 1

Table 3. Predicted Bond Order of Some Polyatomic 12. PO 4

3-
5 5 - 3 4 1.25
Molecules. 13. SO4 2-
6 6 - 2 4 1.5
Formula of Bond 14. SO3 2-
4 4 - 2 3 1.33
S. No. Polyatomic CEA* PEA Np Order
Molecules 15. S2O3 2-
6 6 - 2 4 1.5
1. BeF2 2 2 2 1
16. ClO2 -
3 3 - 1 2 1.5
2. BeCl2 2 2 2 1
17. ClO2 +
4 4 1 - 2 2.0
3. CH4 4 4 4 1
18. ClO3 -
5 5 - 1 3 1.66
4. CH2 2 2 2 1
19. ClO4 -
7 7 - 1 4 1.75
5. CCl2 2 2 2 1
6. NH3 3 3 3 1 * Number of unpaired electrons vary with electronegativity
and number of peripheral atoms.
7. NF3 3 3 3 1
8. H2O 2 2 2 1 Discussion
On comparing our predicted values of bond orders with
9. OF2 2 2 2 1
those reported by Arijit Das [6,7 ] we find that our meth-
10. O3 2 4 2 1.5 ods are much better and less time consuming. On the oth-
er hand our methods can be applied for a large number of
11. PH3 3 3 3 1
molecules / ions where as his methods have limitations
12. PCl3 3 3 3 1 [6,7 ] The value of bond order of nitrate ion reported by
him i.e. 1.66 was incorrect because nitrogen atom can not
13. PCl5 5 5 5 1
form five covalent bonds due to absence of ‘d’ orbitals.
14. SO2 4 4 2 2 Our method correctly predicts the value of bond order of
nitrate ion i.e. 1.33. Moreover, our methods are based on
15. SO3 6 6 2 2
basic concepts and rules of atomic structure i.e. electronic
16. SF4 4 4 4 1 configurations of bonded atoms and it is very easy to find
out the number of unpaired electrons in bonded atoms by
17. SF6 6 6 6 1
simply knowing the electronic configurations of atoms.
18. ClF3 3 3 3 1

INDIAN JOURNAL OF APPLIED RESEARCH X 145

 ORIGINAL Research Paper Volume : 6 | Issue : 9 | September 2016 | ISSN - 2249-555X | IF : 3.919 | IC Value : 74.50

Conclusion
We use concepts and rules of atomic structure as basic
approach for finding the bond order of different diatomic
and polyatomic molecules and ions. By knowing the elec-
tronic configurations of bonded atoms in a covalent mol-
ecule or ion we can easily predict the bond order between
two bonded atoms. We expect that this article will be very
helpful to students of chemistry in undergraduate, gradu-
ate and also in postgraduate level. These innovative meth-
ods for prediction of bond order are very less time con-
suming and using these methods student can predict bond
order in a very short time without knowing the electronic
structure of the molecule / ion or MOT.

References
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org. Chem., 3rd ed.; Wiley India, (2007).
[4]. Cotton.F.A.,Wilkinson.G.and Gaus.P.L., Basic Inorg.Chem.,3rd ed.;Wiley
India, (2007).
[5]. Mahan. B.M.and Meyers.R.J., International Student Edition University
Chemistry,4th ed.,599-603, (998).
[6]. Das, A., New innovative methods for prediction of bond order of mono
and diatomic molecules, ions and also acid radicals in a very short time,
Indian J. of App. Res., 3 (7), 114-115(2013)
[7]. Das, A., New methods for prediction of bond order of mono and dia-
tomic homo and hetero nuclear molecules or ions having (1-20) E- S and
oxide based acid radicals without MOT- A rapid innovative approach, In-
dian J. of App. Res., 3 (11), 41-43 (2013).OOO

146 X INDIAN JOURNAL OF APPLIED RESEARCH

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