Copyright © 2009 American Scientific Publishers Journal of

All rights reserved Computational and Theoretical Nanoscience

Printed in the United States of America Vol. 6, 1–3, 2009

Sadhana: A New Topological Index for

Carbon Nanotubes (CNTs)
Sufia Aziz1 , Anju Das Manikpuri2 , Padmakar V. Khadikar3
∗ , and Peter E. John4
1
Department of Applied Sciences (Mathematics), Institute of Engineering and Technology,
DAVV, Khandwa Road, Indore, India
2
Department of Engineering Chemistry, Sanghvi Innovative Academy of Engineering and Technology,
Gram-Kanadia, Indore, India
3
Research Division, Laxmi Fumigation and Pest Control, Pvt. Ltd., 3, Khatipura, Indore 452007, India
4
Technische Universitat Iimenau, Fakulat for Mathematik and Naturwissenchaften, Institut for Mathematik,
Postfach 100565, D-98884, Ilmenau

The paper describes the calculation of a new topological index called Sadhana index, abbreviated
as Sd. This index will be very useful for studying problems related to carbon-nanotubes (CNTs).
This index is a very simple W–Sz–PI-type topological index obtained by summing the number of
edges on both sides of the elementary cuts of benzenoid graphs. However, unlike Wiener index,
Sadhana index is applicable to cyclic graphs only. The Sd index has the similar discriminating power
as that of Wiener (W), Szeged (Sz) and PI indices.
Keywords: Sadhana Index, Benzenoids, Carbon Nanotubes, Nanotechnology, PI Index.

1. INTRODUCTION
Numbers reflecting structural features of the molecular
graph are usually called graph invariants or more com-
monly topological indices.1 Graph theory has, therefore,
successfully provided the chemists with a variety of use-
ful tools in the form of topological indices. A topologi-
cal index is a real number related to a molecular graph.
It must be a structural invariant i.e., it must not depend
on the labeling or the pictorial representation of a graph.
To correlate and predict physical, chemical and biological
activity/property/toxicity using topological index is a very
important task in theoretical and computational chemistry,
environmental chemistry and life science as well. Graph
theory, using topological indices, is nowadays a standard
method of theoretical and computational chemistry.
In a molecular graph, vertex represents atom and edge
symbolizes bond. Imposing certain conditions on atoms,
edges, or both a number is obtained and this number is
called topological index. Hence, numerical representation
of molecular graph vis-à-vis molecular structure is called
topological index. There have been more than 200 kinds of
topological indices available, since the birth of the first one
called Wiener index.2 In addition to the variety of appli-
cations topological indices, recently they are found very
∗
Author to whom correspondence should be addressed.
RESEARCH ARTICLE
useful in nanotechnology, in particular solving problems
related to carbon nanotubes (CNTs).
Carbon nanotubes (CNTs) are peri-condensed ben-
zenoids which are ordered in graphite—like, hexagonal pat-
tern. They may be derived from graphite by rolling up the
rectangular sheets along certain vectors. All benzenoids,
including graphite and CNTs are aromatic structures.
The objective of the present paper is to introduce a topo-
logical index which will be useful for numerical represen-
tation of benzenoids vis-à-vis CNTs. Such an index was
conceived by one of the authors (PVK) and he proposed
to call this index as Sadhana index and abbreviated it as
Sd.3–5 At that time no mathematical definition was given to
this index. It is in this paper that for the first time we pro-
vide such a mathematical definition to the Sd index. This
index is a very simple W–Sz–PI-type topological index
obtained by summing the number of edges on both sides of
the elementary cuts of benzenoid graphs. However, unlike
Wiener index, Sadhana index is applicable to cyclic graphs
only. The Sd index has the similar discriminating power
as that of Wiener (W),2 Szeged (Sz)6–8 and PI9–11 indices.
As stated above, too many topological indices in chem-
ical graph theory have been introduced by now; hence that
a new index is worth studding, at least one of the fol-
lowing two conditions must be fulfilled: The new index
brings novel chemical applications not capable by previ-
ously known indices or the index offers interesting and

J. Comput. Theor. Nanosci. 2009, Vol. 6, No. 3 1546-1955/2009/6/001/003 doi:10.1166/jctn.2009.1091 1

 Sadhana: A New Topological Index for Carbon Nanotubes (CNTs)
nontrivial mathematical theorems. Alternatively, the new
graph invariant would of crucial importance to demon-
strate that it has at least a single non-trivial and/or inter-
esting and/or unexpected and/or beautiful property. This
paper brings some such justifications for these require-
ments for Sd index. It is worth mentioning that for cyclic
compounds such as benzenoids under present study, four
distanced-based topological are available viz Wiener index
(W),2 Szeged (Sz),7
8 Padmakar-Ivan (PI)9–11 and here in
discussed Sadhana (Sd)3–5 Indices. The Wiener index is
the first and widely used index for acyclic compounds,
while other three are the modifications of the Wiener
index for cyclic compounds. The Sz index was intro-
duced by Gutman and co-workers as a modification of
W index for cyclic graphs.7
8 However, for acyclic graphs
(trees) Sz index coincides with W index. In view of this
Khadikar proposed yet another W-like index viz PI. Unlike
Sz index, PI index is different for acyclic as well as cyclic
graphs. In PI index, the edges equidistant from both the
ends of an edge under consideration are not taken in
to account for the calculation of PI index. Furthermore,
Sd index is useful for cyclic compounds alone. While
investigating applicability of these indices in resolving
the problems related to cyclic graphs viz. benzenoids, we
observed that the Sd index is best suited for investigating
structure property/activity/toxicity (QSPR, QSAR, QSTR)
relationships.4–6
8–11
RESEARCH ARTICLE
2. DEFINITIONS AND NOTATIONS
Let G = GS = V
E denote a connected planar graph
which corresponds to the chemical structure S. V =
V G = 1
2

n denote the vertex set and E =
EG = e1
e2

em  is the edge set of graph G
(n = nG
m = mG). The graph P = P i
j denote a
path connecting the (end) vertices i
j ∈ V G. Clearly, the
length of P , denoted by lP , is the number of edges of
graph P lP  = mP . The distance di
j is the length
of a shortest path connecting vertices i
j ∈ V G. For edge
e = i
j ∈ EG let V G ie = k ∈ V G/di
k <
dj
k the set of all vertices which lie nearly to vertex i
than to vertex j of G, and let nie = nV G ie =
/V G ie/the number of this vertices.
The Wiener index W = W G was first defined for a
tree G = T by the following expression:
W = W T  = 1/2 ∗ di
j (1)
where the summation going over all pairs i
j of vertices
i
j ∈ V G, or by
W = W T  = nie ∗ nje (2)
where the summation going over all edges e = i
j ∈
EG.
2 J. Comput. Theor. Nanosci. 6, 1–3, 2009
Aziz et al.
The Szeged index SzG of graph G is defined (see also
Eqs. (1), (2)) by
SzG = nie ∗ nje (3)
The right-hand side of Eq. (3), although formally identi-
cal to the right-hand side of Eq. (2), differs in the interpre-
tation of nie and nje. In the former case, Eq. (2),
they are the number of vertices of G lying on two sides of
the edge e. While in case of Eq. (3), if we define an edge
e = uv, then nie is the number of vertices closer to u
than v, and nje is the number of vertices closer to v
than u; vertices equidistant to u and v are not counted.
A graph G is called bipartite if the vertex set V G
is the union of two disjoint colored vertex sets Vb G of
black and Vw G of white vertices such that every edge
connect a black vertex with a white one. For a bipartite
graph G edges e = k
l, e = k
l  ∈ EG are called
codistant (briefly denoted by “e co e ”) iff dk
k  =
dl
l  = r and dk
l  = dk
l = r + 1, or vice versa
(r = 0
1
2
). Let EG e = e ∈ EG/e co e denote
the set of all edges e which are codistant to edge e of
graph G. If all edges e
e
e ∈ EG
e satisfy
(i) e co e,
(ii) from e co e follow e co e, and
(iii) from e co e and e co e follow e co e ,
then EG e is called a strongly codistant edge set of G.
If the edge set EG of bipartite graph G is the union of c
pair wise disjoint strongly codistant edge sets E1 = E1 G,
E2 = E2 G

Ec = Ec G, graph G is called a strongly
codistand graph (briefly: sco graph).
For s = 1
2

c let ms = ms G = /Es G/ =
/Es /denote the edge number of Es . The set Es G is called
an orthogonal cut of sco graph G, and integer c = cG
denote the number of orthogonal cuts of G.
The Padmakar-Ivan index P IG for a bipartite sco
graph G is defined by (s = 1
2

c)
P IG = ms G ∗ mG − ms G (4)
From a simple calculation follow
P IG = mG2 − ms G2 (5)
The Sadhana index SdG of a bipartite sco graph G is
defined (for summation index s = 1
2

c) by
SdG = mG − ms G (6)
For sco graph G is ms G = mG and with definition
(6) follow immediately
SdG = mG ∗ cG − mG
= mG ∗ cG − 1 (7)
Aziz et al. Sadhana: A New Topological Index for Carbon Nanotubes (CNTs)

3. SPECIAL GRAPHS References

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Topology and Its Applications, EFICON, Bucharest, Eficon Press,
SdT  = mT  ∗ cT  − 1 = mT  ∗ mT  − ms T  Bucuresti (2006), p. 412.
2. H. Wiener, J. Amer. Chem. Soc. 69, 17 (1947).
= mT 2 −mT  ∗ ms G = mT 2 −cT  ∗ ms G 3. P. V. Khadikar, V. K. Agrawal, and S. Karmarkar, Bioorg. Med.
Chem. 10, 3499 (2002).
= mT 2 − ms T 2 = P IT  (8) 4. P. V. Khadikar, S. Joshi, A. V. Bajaj, and D. Mandloi, Bioorg. Med.
Chem. Lett. 14, 1187 (2004).
5. P. V. Khadikar, S. Singh, M. Jaiswal, and D. Mandoli, Bioorg. Med.
For a circuit G = C of even length is every ms G = 2,
Chem. Lett. 14, 4795 (2004).
and cC = 1/2 ∗ mC, and we find 6. P. V. Khadikar, D. Mandloi, and S. Karmarkar, Bioinformatics
Ttrends 1, 51 (2006).
SdC = mC ∗ cC − 1 = mC ∗ 1/2 ∗ mC − 1 7. I. Gutman, Graph Theory Note New York 27, 9 (1994).
1 8. P. V. Khadikar, N. V. Deshpande, P. P. Kale, A. Dobrynin,
= ∗ mC ∗ mC − 2 I. Gutman, and G. Domotor, J. Chem. Inf. Compute Sci. 35, 545
2 (1995).
1 9. P. V. Khadikar, M. V. Diudea, J. Singh, P. E. John, A. Shrivastava,
= ∗ mC2 − 2 ∗ mC S. Singh, S. Karmarkar, M. Lakhwani, and P. Thakur, Curr. Bioact.
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1
1  Comp. 2, 19 (1995).
= ∗ mC2 − ∗ mC ∗ 22  10. P. V. Khadikar, S. Karmarkar, and V. K. Agrawal, J. Chem. Inf.
2 2 Comput. Sci. 41, 934 (1995).
1 1 11. P. V. Khadikar, P. P. Kale, N. V. Deshpande, S. Karmarkar, and V. K.
= ∗ mC2 − ms T 2  = ∗ P IC (9) Agrawal, J. Math. Chem. 29, 143 (2001).
2 2

Received: 8 August 2008. Accepted: 5 September 2008.

RESEARCH ARTICLE

J. Comput. Theor. Nanosci. 6, 1–3, 2009 3