Colloids and Surfaces A: Physicochem. Eng.

Aspects 330 (2008) 207–212

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Colloids and Surfaces A: Physicochemical and

Engineering Aspects
journal homepage: www.elsevier.com/locate/colsurfa

Fluconazole as an inhibitor for aluminium corrosion in 0.1 M HCl

I.B. Obot a,∗ , N.O. Obi-Egbedi b
a
Department of Chemistry, University of Uyo, P.M.B. 1017, Uyo, Akwa Ibom State, Nigeria
b
Department of Chemistry, University of Ibadan, Ibadan, Nigeria

a r t i c l e i n f o a b s t r a c t

Article history: The interfacial behavior of fluconazole (FLC) between aluminium and hydrochloric acid has been inves-
Received 17 May 2008 tigated by using weight loss technique at 30–50 ◦ C. The results showed that fluconazole is an excellent
Received in revised form 28 July 2008 corrosion inhibitor for aluminium in acidic medium. Inhibition efficiency increased with increase in the
Accepted 29 July 2008
concentrations of fluconazole but decreased with rise in temperature. The adsorption of the inhibitor
Available online 13 August 2008
on the aluminium surface is found to accord with Temkin adsorption isotherm. Some thermodynamic
and activation parameters have been calculated and analysed. The mechanism of physical adsorption is
Keywords: ◦
proposed from the values of Ea and Gads obtained. The correlation of inhibition effect and molecular
Fluconazole
Aluminium
structure of fluconazole was then discussed by quantum chemistry study to further provide insight into
Corrosion inhibition the mechanism of the inhibitory action.
Adsorption isotherm © 2008 Elsevier B.V. All rights reserved.
Quantum chemical studies
Austin Model 1 (AM1)

1. Introduction loss technique and other techniques of corrosion monitoring.

It has been reported that the cost due to corrosion in many coun-
tries is as high as 5% of the GNP [1]. This represents a huge amount
of money which should have been channeled into the provision
of basic social amenities in these countries. In practice corrosion
can never be stopped but can be hindered to a reasonable level.
Among many methods of corrosion control and prevention, the use
of organic inhibitors is the most frequently used. Some researches
show that most of the efficient organic inhibitors contain nitrogen,
oxygen, sulphur, double and triple bonds, so there are some lone
pairs of electrons and ␲ bonds existing in their molecules which
serve as adsorption sites.
Organic compounds are usually used to protect metal against
corrosion as inhibitors in acidic media [2–5]. Heterocyclic com-
pounds, containing N and S atoms, such as azoles and their
derivatives have attracted much attention because of the efficient
inhibition abilities to the metal [6,7]. These inhibition abilities of
organic compounds have been shown to depend on [8,9]: (i) the
chemical structure of the compound, (ii) the surface charge of
the metal, and (iii) the type of interactions between the organic
molecules and the metal surface.
The weight loss method of monitoring corrosion rate is use-
ful because of its simple application and reliability [10]. Several
authors have reported on comparable agreement between weight
∗ Corresponding author. Tel.: +234 8023223256.
E-mail address: proffoime@yahoo.com (I.B. Obot).
These include polarization measurement [11], hydrogen evolution
[12], thermometric technique [13] and electrochemical impedance
spectroscopy [14]. Quantum chemical calculation is usually used
to study the correlations between the corrosion inhibition and
molecular properties of inhibitors [15,16]. The properties include
orbital energies, charge densities, and combined energies, etc.
[17].
The purpose of the present paper is to study the inhibitive action
of fluconazole (FLC), an antifungal drug, on Al in 0.1 M HCl using
weight loss technique at 30–50 ◦ C. Semi-empirical (AM1) quantum
chemical calculation is used to gain insight into the mechanism of
the corrosion inhibition. As a drug, fluconazole was found to be a
heterocyclic compound containing O, N atoms and ␲ bonds that
were regarded as important factors for a good inhibitor. Besides,
fluconazole is very cheap, easily available, and the most impor-
tant, nontoxic. Furthermore, the molecule is big enough (molecular
weight 306) and likely to effectively cover more surface area (due
to adsorption) of the Al metal.
2. Experimental details
Aluminium sheets of the type AA 1060 and purity 98.8% were
used in this study. Each sheet was 0.14 cm in thickness was mechan-
ically press-cut into rectangular coupons of dimension 5 cm × 4 cm.
The total surface area of the coupon used was 20 cm2 . These
coupons were used as cut without further polishing. They were
however degreased in absolute ethanol, dried in acetone, and stored
in moisture-free desiccators prior to use [18].

0927-7757/$ – see front matter © 2008 Elsevier B.V. All rights reserved.
doi:10.1016/j.colsurfa.2008.07.058
208 I.B. Obot, N.O. Obi-Egbedi / Colloids and Surfaces A: Physicochem. Eng. Aspects 330 (2008) 207–212

Fig. 1. The chemical structure of fluconazole (FLC).
All reagents used were BDH analytical grade. They were used as
sourced without further purification. An aqueous solution of 0.1 M
HCl was used as a blank solution. Fluconazole, which was obtained
commercially from May and Baker pharmaceuticals, was added
to the acid in concentrations ranging from 2 × 10−5 to 1 × 10−4 M.
Experiments were conducted in the test solutions for 24 h progres-
sively for 168 h (7 days) at 30–50 ◦ C. All tests were made in aerated
solutions. In each experiment, the cleaned aluminium coupon was
weighed and suspended with the aid of glass rod and hook in
a beaker containing 100 ml acid solution. The coupon was then
taken out of the test solution after 24 h progressively for 7 days
(168 h), washed in 70% nitric acid for 2 min to remove the corrosion
products using bristle brush, rinsed with distilled water, dried and
re-weighed. The weight loss was taken as the difference between
the weight at a given time and the initial weight of the test coupon.
The average weight loss for two determinations is reported in this
study.
The quantum chemical calculation was performed using Spar-
tan’ 06 V112 semi-empirical program. AM1 semi-empirical method
was employed to obtain the optimized geometry (Fig. 1).
3. Results and discussion
3.1. Influence of inhibitor concentration on the corrosion rate and
Inhibition efficiency
The corrosion rate of aluminium in the absence and presence of
fluconazole at 30–50 ◦ C was studied using weight loss technique.
Table 1 shows the calculated values of corrosion rate (mg cm−2 h−1 ),
inhibition efficiency (IE%) and the degree of surface coverage for
aluminium dissolution in 0.1 M HCl in the absence and presence of
fluconazole. The results show that FLC actually inhibited the cor-
rosion of aluminium in 0.1 M HCl solutions. The corrosion rate was
found to depend on the concentration of the inhibitor. Increasing
the concentration of FLC increases the inhibition efficiency IE% up
to a maximum value of 82.4% at 1 × 10−4 M. No appreciable increase
in IE% was noticed above this concentration. This indicates that the
protective effect of FLC is not solely due to their reactivity with HCl.
The inhibitory action of FLC against Al corrosion can be attributed
to the adsorption of its molecules on the Al surface, which lim-
its the dissolution of the latter by blocking its corrosion sites and
hence decreasing the weight loss, with increasing efficiency as the
concentration increases. Similar reports have been documented
elsewhere [18,21].
The value of corrosion rate was calculated from the following
equation [19]:
m1 − m2
v= (1)
St
where m1 is the mass of the Al coupon before immersion in (mg),
m2 the mass of the Al coupon after immersion in (mg), S is the total
area of the Al coupon in (cm2 ), t is the corrosion time in hours and v
is the corrosion rate in (mg cm−2 h−1 ). The calculated corrosion rate
(v) in Eq. (1) is an average corrosion rate as no localized corrosion
takes place.
From the corrosion rate, the percentage inhibition efficiency
IE% and the degree of surface coverage () were calculated using
following equations [20]:
v0 − v
IE% = × 100 (2)
v0
v0 − v
= (3)
v0
where v0 and v are the corrosion rates of the Al coupon in 0.1 M HCl
in the absence and presence of FLC.
3.2. Adsorption considerations
It is generally assumed that the adsorption of the inhibitor at the
metal/solution interface is the first step in the mechanism of inhibi-
tion in aggressive media. Four types of adsorption may take place by
organic molecules at the metal/solution interface: (1) electrostatic

Table 1
Corrosion parameters for aluminium in 0.1 M HCl in the absence and presence of different concentrations fluconazole at different temperatures

Temperature (◦ C) System/concentration Corrosion rate (mg cm−2 h−1 ) × 10−3 IE% 

30 Blank 35.43 – –
2 × 10−5 M 16.67 52.7 0.53
4 × 10−5 M 12.50 64.7 0.65
6 × 10−5 M 10.42 70.6 0.71
8 × 10−5 M 8.33 76.5 0.77
1 × 10−4 M 6.25 82.4 0.82

40 Blank 189.58 – –
2 × 10−5 M 137.50 27.5 0.28
4 × 10−5 M 127.08 33.0 0.33
6 × 10−5 M 114.58 39.6 0.40
8 × 10−5 M 106.25 43.9 0.44
1 × 10−4 M 93.75 50.6 0.51

50 Blank 372.92 – –
2 × 10−5 M 300.00 19.6 0.20
4 × 10−5 M 295.83 20.7 0.28
6 × 10−5 M 289.58 22.4 0.22
8 × 10−5 M 279.17 25.1 0.25
1 × 10−4 M 270.83 27.4 0.27
 I.B. Obot, N.O. Obi-Egbedi / Colloids and Surfaces A: Physicochem. Eng. Aspects 330 (2008) 207–212 209

kads denotes the strength between adsorbate and adsorbent. Large

values of kads imply more efficient adsorption and hence better inhi-
bition efficiency [23]. It is clear from the table that values of kads
are low indicating weak interaction between the inhibitor and the
aluminium surface. It seems therefore, that electrostatic interaction
(physisorption) between the inhibitor molecules existing as cations
should prevail over molecular interaction which often results in
strong interactions (chemisorption) [24].
The equilibrium constant of adsorption kads is related to the
standard free energy of adsorption Gads◦ , with the following equa-

tion [25]:
 ◦

1 −Gads
K= exp (9)
55.5 RT

where R is the molar gas constant, T is the absolute temperature and

Fig. 2. Temkin adsorption plot as  against log C for fluconazole at 30–50 ◦ C. 55.5 is the concentration of water in solution expressed in molar.
Rearranging Eq. (9) gives
attraction between the charged metal and the charged molecules, ◦
Gads
(2) interaction of uncharged electrons’ pair in the molecule with log Kads = −1.744 − (10)
2.303RT
the metal, (3) interaction of ␲ electrons with the metal and (4)
combination of (1 and 3) [22]. It is also widely acknowledged that from where the standard free energy of adsorption can be calcu-
adsorption isotherms provide useful insights into the mechanism of lated.
The negative values of Gads ◦ ensure the spontaneity of the
corrosion inhibition. The surface coverage, , was calculated accord-
ing to Eq. (3). Surface coverage values () for the inhibitor were adsorption process and stability of the adsorbed layer on the alu-
minium surface. Generally, values of Gads ◦ up to −20 kJ mol−1
obtained from the weight loss measurement for various concen-
trations at different temperatures (30–50 ◦ C), as shown in Table 1. are consistent with electrostatic interactions between the charged
It is pertinent to determine empirically which adsorption isotherm molecules and the charged metal (physisorption) while those
fits best to the surface coverage data in order to use the corrosion around −40 kJ mol−1 or higher are associated with chemisorption
rate measurements to calculate the thermodynamic parameters as a result of sharing or transfer of electrons from organic molecules
pertaining to inhibitor adsorption. The models considered were to the metal surface to form a coordinate type of bond (chemisorp-
tion) [12,21]. One can see that the calculated Gads ◦ values, are less
[23]:
−1
than −20 kJ mol , indicating, therefore, that the adsorption mech-
Temkin isotherm : exp(f) = kads C (4)
anism of the fluconazole on Al in 0.1 M HCl solution was typical of
 physisorption (Table 2).
Langmuir isotherm : = kads C (5)
1− The values of enthalpy and entropy of the inhibition process
have no distinct changes in the temperature range studied, there-
 ◦ ◦
Frumkin isotherm : exp(−2f) = kads C (6) fore, the thermodynamic parameters Hads and Sads for the
1−
adsorption of FLC on aluminium can be calculated from the fol-
and lowing basic thermodynamic equations [22]:
Freundlich isotherm :  = kads C (7) ◦
Ea = Hads − RT (11)
where kads is the equilibrium constant of the adsorption process, ◦ − G◦
Hads
◦ ads
C the inhibitor concentration and f the factor of energetic inho- Sads = (12)
T
mogeneity. The best-fitted straight line is obtained for the plot of ◦ and S ◦ obtained at 30 ◦ C, which is the tem-
surface coverage () versus logarithmic of inhibitor concentration The values of Hads ads
(log C) (Fig. 2). The correlation coefficient (R2 ) was used to choose perature that gives the maximum inhibition efficiency at 1 × 10−4 ,
the isotherm that best fit experimental data (Table 2). This suggests were 16.31 kJ mol−1 and 0.003 kJ mol−1 K−1 respectively. These
that the adsorption of FLC on the metal surface obeyed the Temkin results seem to contrast to that normally accepted in the adsorp-
adsorption isotherm. Temkin adsorption isotherm is given by [12]: tion phenomena. In fact, it is well known that adsorption is an
exothermic phenomenon (Hads ◦ < 0) accompanied by a decrease
exp(−2a) = kads C (8) ◦
in entropy Sads [22]. In aqueous solution, the adsorption of
where ‘a’ is molecular interaction parameter. organic molecules is generally accompanied by the desorption of
The calculated values of molecular interaction parameter ‘a’ and water molecules. The adsorption of an organic adsorbate at the
the equilibrium constant of adsorption process kads deduced from metal/solution interface is considered a “substitutional adsorp-
◦ and
tion” phenomenon [12]. Therefore, the positive values of Hads
Temkin adsorption plot (Fig. 2) are also shown in Table 2. It is
◦
Sads related to “substitutional adsorption” can be attributed to
seen that the values of ‘a’ are negative in all cases showing that
repulsion exists in the adsorption layer [12]. It is a known fact that the increase in the solvent entropy and to a more positive water
desorption enthalpy.
Table 2
Calculated parameters from Temkin adsorption isotherm
3.3. Effect of temperature

Inhibitor Temperature (◦ C) Kads −Gads (kJ/mol) R2 a The effect of temperature on the corrosion rate of Al in 0.1 M
Fluconazole 30 8.193 15.41 0.984 −15.77 HCl solution in absence and presence of 2 × 10−5 to 1 × 10−4 M of
40 3.877 13.97 0.994 −20.20 FLC was studied at different temperatures (30–45 ◦ C) by weight loss
50 9.778 16.91 0.952 −63.97
measurements. The data of Table 1 shows that the IE% decreases as
210 I.B. Obot, N.O. Obi-Egbedi / Colloids and Surfaces A: Physicochem. Eng. Aspects 330 (2008) 207–212

Fig. 4. Transition state plot for aluminium dissolution in the absence and presence
of different concentrations of fluconazole.
Fig. 3. Arrhenius plot for aluminium dissolution in the absence and presence of
different concentrations of fluconazole.

the temperature increases and with decrease in concentrations of in the presence of the additives increase over that of the uninhibited
fluconazole. solution. This implies that energy barrier of the corrosion reaction
In acidic solution the corrosion rate is related to temperature by in the presence of FLC increases which is expected. The positive
Arrhenius equation [13]: values of H◦ show the endothermic nature of the dissolution pro-
cess. S◦ in the presence of the inhibitor is positive, meaning that
Ea a decrease in disorder takes place in going from reactants to the
log CR = log A − (13)
2.303RT activated complex [26].
where ‘CR’ is the corrosion rate determined from the weight loss
measurement, Ea , the apparent activation energy, A the Arrhenius 3.4. Mechanism of the inhibition of corrosion
constant, R the molar gas constant and T is the absolute temper-
ature. The apparent activation energy was determined from the It appears from the experimental data that physical adsorption
slopes of log CR versus 1/T graph depicted in Fig. 3. plays a fundamental role in inhibition process. This assumption is
The values of activation energies were calculated and given in supported by the following explanations:
Table 3. These values indicate that the presence of FLC increases the The value of pHzch , which is defined as the pH at a point of zero
activation energy of the metal dissolution reaction. The adsorption charge, is equal to 9.1 for aluminium [27]. So aluminium surface
of the inhibitors is assumed to occur on the higher energy sites is positively charged at pH 1, which is the pH value of 0.1 M HCl
and the presence of the inhibitor, which results in the blocking of solutions that were used in this investigation. Therefore Cl− ions
the active sites, must be associated with an increase in the acti- and FLU can be adsorbed on aluminium surface via their negative
vation energy of aluminium corrosion in the inhibited state [26]. centers. On the other hand, the only oxygen atom and the nitrogen
The higher value of Ea in the presence of FLC compared to that in atoms on the two triazole rings can be protonated in 0.1 M HCl solu-
its absence and the decrease in the IE% with rise in temperature is tion [24]. In order to be able to predict the adsorption mechanism
interpreted as an indication of physisorption [12,21,26]. of protonated FLC to positive charged aluminium surface, corrosion
The values of enthalpy of activation, H◦ and entropy of activa- mechanism of aluminium in hydrochloric acid must be known [24].
tion S◦ were obtained from the transition state equation [21]: According to this mechanism anodic dissolution of Al follows the
 RT   S◦   −H ◦  steps:
CR = exp exp (14)
Nh R RT Al + Cl− → AlClads − (a)
where h is the Planck’s constant, N is the Avogadro’s number, T is − − + −
AlClads + Cl → AlCl2 + 3e (b)
the absolute temperature and R is the universal gas constant. A plot
of log(CR/T) as a function of 1/T (Fig. 4) was made and straight lines The cathodic hydrogen evolution follows the steps:
were obtained. H◦ and S◦ were computed from the slope and
intercept, respectively, from the linear plots. The computed values H+ + e− → Hads (fast) (c)
of the thermodynamic parameters of activation for the dissolution H+ + Hads → H2 (d)
of aluminium at different temperatures are presented in Table 3.
Examination of these data reveals that the values of H◦ and S◦ Protonated FLC molecules can electrostatically interact with
AlClads − species which are formed in step (a). Thus the oxida-
Table 3 tion reaction of AlClads − to AlCl2 + as shown by step (b) can be
Activation parameters for Al dissolution in 0.1 M HCl in the absence and presence of prevented. This phenomenon is attributable to stabilization of
fluconazole at 30–50 ◦ C adsorbed halides ions by means of electrostatic interactions with
System/concentration Ea (kJ mol−1 ) H◦ (kJ mol−1 ) S◦ (kJ mol−1 ) the inhibitor molecules, resulting in greater surface coverage [12]
(Fig. 5). The protonated molecules also adsorbed on the cathodic
Blank 9.87 33.16 12.59
1 × 10−4 M 15.66 52.78 27.04
sites of aluminium in competition with the hydrogen ions (step
8 × 10−5 M 14.59 49.26 23.93 (d)). In addition, FLC can be adsorbed from its negatively charged
6 × 10−5 M 13.82 46.62 21.77 centers such as oxygen of the hydroxyl group, the nitrogens of the
4 × 10−5 M 13.15 44.44 20.08 triazole rings and F on the benzene ring of FLC, to positively charged
2 × 10−5 M 12.00 40.66 15.98
aluminium surface. This enhances the inhibition efficiency consid-
 I.B. Obot, N.O. Obi-Egbedi / Colloids and Surfaces A: Physicochem. Eng. Aspects 330 (2008) 207–212 211

Fig. 6. An optimized geometry of fluconazole molecule.

Fig. 7. HOMO energy density of fluconazole.

Fig. 5. Schematic representation of adsorption behavior of fluconazole (FLC) on
aluminuim in 0.1 M HCl.
erably. Similar observation has been documented for Schiff bases
containing Br and Cl atom on the benzene ring [24].
3.5. Quantum chemical calculation
Quantum chemical calculations have proved to be a very pow-
erful tool for studying corrosion inhibition mechanism [2]. Thus, a
theoretical study was undertaken to observe its possible physical
characters which could contribute to inhibition.
The quantum chemistry parameters of fluconazole were calcu-
lated and listed in Table 4. The optimized AM1 geometry of FLC is
shown in Fig. 6. It could easily be found that the molecule is not pla-
nar which results in the weak interaction between FLC and coating
surface. As we know, frontier orbital theory is useful in predicting
the adsorption centers of the inhibitor responsible for the inter-
action with surface metal atoms [15]. The HOMO and the LUMO
population were plotted and are shown in Figs. 7 and 8, respec-
tively. It could be easily seen that the frontier orbital (HOMO) were
distributed around the oxygen of the hydroxyl group, the two tria-
zole moiety and the benzene ring while the LUMO were mainly on
the benzene ring and the oxygen of the hydroxyl group.
The Mulliken charge distribution of fluconazole is presented in
Table 5 and Fig. 9. It could be readily observed that oxygen, nitrogen
atoms and the benzene cyclic had higher charge densities and might
form the adsorption centers.

Table 4
Quantum parameters of fluconazole obtained by Spartan’06

Quantum parameter Calculated value

 (D) 2.27
EHOMO (eV) −9.95
ELUMO (eV) −0.69
EHOMO − ELUMO (eV) 9.25
Heat of formation (kJ/mol) 272
CPK area (Å2 ) 301.62 Fig. 8. LUMO energy density of fluconazole molecule.
212 I.B. Obot, N.O. Obi-Egbedi / Colloids and Surfaces A: Physicochem. Eng. Aspects 330 (2008) 207–212

Table 5 4. Conclusions
The charge density of the fluconazole molecule

No. Atom Charge • Results obtained from the experimental data shows fluconazole
1 C 0.095
as effective inhibitor for the corrosion of aluminium in 0.1 M HCl.
2 C −0.176 • Inhibition efficiency increases with increase in the concentration
3 C 0.136 of the studied inhibitor but decreases with rise in temperature.
4 C 0.133 • The adsorption of FLC on aluminium surface from 0.1 M HCl obeys
5 C −0.175
the Temkin adsorption isotherm.
6 C −0.052
7 C −0.209
• Phenomenon of physical adsorption is proposed from the values
of kinetic/thermodynamics parameter (Ea , Gads ◦ ) obtained.
8 C 0.007
9 C −0.058 • The adsorption of FLC onto Al surface was a spontaneous process,
10 C −0.153
the driving force for the adsorption process being the increase in
11 C −0.031
12 C −0.157
the adsorption enthalpy rather than the reduction in the adsorp-
13 C −0.090 tion entropy.
14 O1 −0.321 • Quantum chemical calculations show that apart from FLC
15 N1 −0.170 molecules adsorbing as cationic species on the Al surface, it can
16 N2 −0.101
also adsorbed as molecular species using oxygen, nitrogen and
17 N3 −0.161
18 N4 −0.164 benzylic carbons as its active centers.
19 N5 −0.086
20 N6 −0.150 References
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