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 Materials Today: Proceedings 42 (2021) 2241–2246

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journal homepage: www.elsevier.com/locate/matpr

1-Isoquinolinyl phenyl ketone as a corrosion inhibitor: A theoretical

study
Ennas Abdul Hussein a, Dunya Y. Fanfoon b, Raheem A.H. Al-Uqaily c, Ali M. Salman c,
Mustafa M. Kadhim d,⇑, Abbas W. Salman e, Zaid M. Abbas c
a
Chemistry Department, College of Science for Women, Baghdad University, Baghdad, Iraq
b
Directorate of Education Qadisiyah, Qadisiyah, Iraq
c
Department of Chemistry, College of Science, Wasit University, Kut, Wasit, Iraq
d
Department of dentistry, Kut College University, Kut, Wasit 52001, Iraq
e
Department of Production, College of Agriculture, Wasit University, Kut, Wasit, Iraq

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

Article history: The compound 1-Isoquinolinyl phenyl ketone (1IPK) was studied theoretically as a corrosion inhibitor by
Available online 30 January 2021 quantum mechanics calculations and docking models. Density functional theory (DFT) of B3LYP/6-311G
(d,p) and parameterization model 3 (PM3) using the Gaussian-09 and CASTEP programs was also
Keywords: employed to discuss the inhibition ability. Molecular graphic laboratory (MGL) tools program and discov-
Acidithiobacillus Ferrooxidans ery studio visualizer (DSV) used to estimate the ability for inhibition Acidithiobacillus Ferrooxidans (AF)
DFT bacteria, which is responsible for the corrosion. The calculations of physical properties and quantum
ESP
chemical parameters correlated to the inhibition efficiency and discussed at the equilibrium geometry.
MEP
Corrosion
The results indicated that the 1-Isoquinolinyl Phenyl Ketone could be adsorbed on the mild steel surface
HOMO firmly through the nitrogen atom on the isoquinoline rings and the carbonyl group. Besides, the moderate
values of parameters describe the low-efficiency of inhibition in acidic and saline medium. Total electron
density (TED) and electrostatic surface potential (ESP) Figures showed the active site that is involved in
the inhibition processes. In addition, the adsorption types were studied by different parameters.
Ó 2021 Elsevier Ltd. All rights reserved.
Selection and peer-review under responsibility of the scientific committee of the 3rd International Con-
ference on Materials Engineering & Science. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).

1. Introduction electronic transfer [2–5] Proven quantum chemical calculations to

be a potent tool for the study of corrosion inhibition and take
Recently, the importance of quantum science increased because advantage of this mechanism studies. The theoretical results
it provides information that can’t be obtained from the other obtained in this research are in very well agreement with the
chemical divisions. Further, it is beneficial in the investigation of experimental studies for mild steel corrosion inhibition using 1-
many applications like corrosion, prodrugs, mechanical, and phys- Isoquinoline Phenyl Ketone in the acidic medium [3,6–8]. Further-
ical properties [1]. Thus, it has become a common practice to carry more, the inhibiting materials are chemicals (natural or synthetic)
out quantum chemical calculations in corrosion inhibition studies. added to the corrosive environment in low concentrations, and the
The concept of assessing the efficiency of a corrosion inhibitor with organic inhibitors bearing heterocyclic rings are considered to be
the help of computational chemistry is to search for compounds an excellent example of these materials. This is because they con-
with desired properties using chemical intuition and experience tain some atoms and/or polar groups that can interacts chemically
into a mathematically quantified and computerized form [1]. DFT or physically with the surface of metals. The 1-Isoquinolinyl phe-
method descript a high quality of applications such as; the energy nyl ketone derivatives are famous aromatic heterocyclic classes
of HOMO, the energy of LUMO, energy gap, ionization energy, and that have fascinating concerns due to its broad applications in
the industrial and biological fields. These types of derivatives have
also been known to possess good anti-corrosion behaviors due to
⇑ Corresponding author.
the presence of one nitrogen and one oxygen atoms within their
E-mail addresses: Mustafa.Mohammed@alkutcollege.edu.iq, masshahad@gmail.
structures [9]. This work aims to study the mechanism of corrosion
com (M.M. Kadhim).

https://doi.org/10.1016/j.matpr.2020.12.310
2214-7853/Ó 2021 Elsevier Ltd. All rights reserved.
Selection and peer-review under responsibility of the scientific committee of the 3rd International Conference on Materials Engineering & Science.
This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
E. Abdul Hussein, D.Y. Fanfoon, Raheem A.H. Al-Uqaily et al. Materials Today: Proceedings 42 (2021) 2241–2246

inhibition of the compound 1-Isoquinoline phenyl ketone. In addi- that involve frontier orbital theory (FMO) can provide the distribu-
tion, examine if it inhibits AF bacteria, which is one of the reasons tion of electron density and (DE = ELUMO-EHOMO) which can provide
for corrosion. an information about the stability of the molecule. The energy of
highest occupied molecular orbital (EHOMO) refers to the ability to
2. Calculation models give the molecule of inhibitor with large EHOMO an electron to
any acceptor orbital with a lower molecular energy. On the con-
The construction of the compound was build used the Chem- trary, the energy of lowest unoccupied molecular orbital (ELUMO)
Draw of Mopac program then equilibrium geometries were calcu- refers to the orbital, which accepts an electron from any orbital
lated by Gaussian 09 package [6]. Density functional theory (DFT) with a higher energy level.
was used with (B3LYP), and 6-311G (d, p) basis set [7,8] for calcu- The energy gap between the molecular orbitals (DE) is another
lating the geometry of the investigated molecule in the vacuum essential factor in the description of the molecular activity, when
medium. The final geometry of 1IPK, according to the most accu- the energy gap decreased; the efficiency of the inhibitor improves.
rate method (DFT) is given in Fig. 1. The adsorption type studied The quantum parameters suggests the efficiency of the inhibitor
by CASTEP program with parameterization model 3 (PM3) method [3,15,16], such as molecular orbital (HOMO and LUMO), the energy
[6]. Docking calculations used to predict the ability of the studied gap (DE = ELUMO-EHOMO), the dipole moment (m), the ionization
compound to inhibit the AF bacteria. energy (IE), electrophilicity index (x), the global softness (S), elec-
The protein structure (3F9S) downloaded by (Research Collabo- tronegativity (v), absolute hardness (g) and electron affinity (EA),
ratory for Structural Bioinformatics) RCSB [9]. The protein and which have been resulted from the DFT method (Table 2). Accord-
inhibitors structures were processed to a format recognized by ing to the Koopman theory [11,17], the ionization energy (IE) is
the ADT (*.pdbqt files) by adding all hydrogen atoms, Gasteiger related to HOMO, whereas the electron affinity (EA) is related to
charges, and merging the polar hydrogen atoms by Molecular Gra- LUMO energy, as follows:
phic Laboratory (MGL) tools program [10]. The box size at the point IEðIonization potentialÞ ¼ EHOMO ð1Þ
(126, 108 and 126), and the center grid box at the point (1.383,
18.978 and 40.592) for
, y and z, respectively. Modification pro- IE is the amount of energy required for removing the electron
cesses on AF structure were done by deleted ligands (GOL, MSE). from an atom. The low ionization energy gives high efficiency for
inhibition.

3. Results and discussion EAðElectron affinityÞ ¼ ELUMO ð2Þ

EA is the amount of energy released when an electron is added a
The geometrical optimization structure describes the effect of neutral atom. The higher value of electron affinity means less sta-
substituted carbonyl group C = O and nitrogen atom with the aro- bility and gives high efficiency for inhibition.
matic rings. The carbonyl group made a difference observed in the Hardness (g) has been defined as the second derivative of the E,
computational results, which involved big structural parameter measures both the stability and reactivity of the molecule [12].
modifications including bond angles, bond distances, and dihedral
angles of the studied inhibitors as listed in Table 1. The difference gðHardnessÞ ¼ ðIE  EAÞ=2 ð3Þ
in the bond lengths and angles reveals that the molecule is non-
planar completely. However, the cis and trans tetrahedral angles vðElectronegativ ityÞ ¼ l ¼ ðIE þ EAÞ=2 ð4Þ
revealed that some parts in the molecule are planar and this is very This value is linked to HOMO and LUMO energy. The low value
important for adsorption. The adsorption is significant when the of electronegativity refers to high efficiency for inhibition. The glo-
structure contains some planar sites. Therefore, when the trans bal softness (S) is the inverse of the global hardness [18], which is
dihedral angle is  180°, and cis dihedral angles is  0°, means a one of the important properties to measure the molecular stability
good adsorption site. Some parts of the molecule showed func- and reactivity.
tional sites to adsorb on the metal surface. The results revealed
that the adsorption on the metallic surface was more accessible Sðglobal softnessÞ ¼ 1=g ð5Þ
through these sites [11]. Global electrophilicity index (x) introduced by Parr [13,14], a
measure of the stabilization in energy after a molecule accepts
3.1. Global molecular reactivity an additional amount of electrons. The good inhibitor is the one
with a lower value of the global electrophilicity index.
Limits orbital theory is useful in predicting the absorption inhi-
bition responsible centers that interacts with the metal. Conditions Global electrophilicity indexðxÞ ¼ ðvÞðcÞ2 =2g ð6Þ
The dipole moment (l in Debye) is another significant elec-
tronic parameter, it’s produced from uniform distribution charge
on the atoms and the distance between the two bonded atoms
[3]. Large values of dipole moment are recorded to promote
adsorption, and thus increase the inhibition efficiency [19,20].
The dipole moments of 1IPK is 2.7620 Debye which was calculated
in the gas phase for DFT method (Table 2). The low value of the cal-
culated l and other parameters of the inhibitor molecule 1IPK enu-
merates it is not a perfect inhibitor.

3.2. Local reactivity of 1-Isoquinolinyl phenyl ketone

The local reactivity of the studied inhibitor was investigated

using the DFT Mullikan charges population analysis, which is an
Fig. 1. Equilibrium geometry of the inhibitor molecule calculated by DFT (B3LYP/6- indication of the reactive centers of the molecule (nucleophilic
311G (d,p)) methods and 2D structure. and electrophilic center). Therefore, the molecular sites where
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E. Abdul Hussein, D.Y. Fanfoon, Raheem A.H. Al-Uqaily et al. Materials Today: Proceedings 42 (2021) 2241–2246

Table 1
Calculated bond lengths and angles of 1IPK molecule using DFT method.

Description Bond length Bond length (Å) Description angle (deg) Angle (deg) Description Dihedral angle (deg) Dihedral angle (deg)
C1-C2 1.41378 C1C2C3 120.86682 H19C1C6C5 179.95471
C1-C6 1.37198 C2C6C5 120.38306 C4C5C6C1 0.16463
C11-C13 1.49729 C5C4C3 118.58471 C1C2C3C4 0.33168
C6-C5 1.41854 N10C8C4 123.25936 H22C6C5C4 179.97606
C13-C14 1.40258 C6C5C7 122.29749 C3C4C8C11 5.11700
C5-C4 1.43015 C7C9N10 123.21126 H23C7C5C4 179.06930
C14-C15 1.38823 C11C13C14 117.10723 N10C8C11O12 139.02135
C4-C3 1.42087 C14C15C16 119.93698 C11C13C18H21 3.68052
C4-C8 1.43573 C8C11O12 123.25936 H24C9N10C8 178.68318
C5-C7 1.41555 C16C17C18 120.24764 H26C16C17O27 0.02396
C15-C16 1.39544 H25C14C15H26 0.77853
C8-C11 1.51656 H19C1C6H21 0.09812
C7-C9 1.37065 C6C5N7H22 0.17127
C16-C17 1.39305 H23C75C9H24 0.27225
C8-C10 1.31920 O12C11C13C18 163.05488
C11 = O12 1.21956 C13C14C15H26 179.3338
C9-N10 1.35479 H26C15C16C17 179.9301

Table 2
Some physical properties of the 1IPK inhibitor calculated using DFT method in vacuum medium at the equilibrium geometries.

Sym. EHOMO (eV) ELUMO (eV) DEHOMO-LUMO4 (eV) m (Debye) IE (eV)

C1 6.80 2.261 4.319 2.7620 6.580
x (eV) S (eV) v(eV) g(eV) EA (eV)
4.524 0.463 4.420 2.159 2.261

the electronic charge is high are chemically softer than that of low tal) and red color to the LUMO ones (acceptor electrons orbital).
charge, so the electron density plays a vital role in calculating the This implies that most parts in the 1IPK molecular orbitals will
chemical reactivity. Chemical adsorption interactions are either by interact effectively with metal orbitals through donating or accept-
electrostatic or orbital interactions, so the electrical charges in the ing electrons.
molecule considered as the driving force of electrostatic interac-
tions. Moreover, the proven charges are essential in the physico-
3.3. The electron density
chemical properties of compound reactions [21,22,23,24]. The
highest negative charge is concentrated on the nitrogen (N), oxy-
Total electron density (TED) showed the electron density on the
gen (O) and certain carbon atoms, therefore, the nucleophilic
studied molecule. The red color refers to the sites with the high
attack would be at these sites (Fig. 2).
electronegativity such as the O and N atoms and some sites on
In the structure, the electrophile (blue) gains the electrons from
the metal, then releases them again. The most reactive molecule is
the one with more electron acceptor sites. The electrons from 3d
orbitals of the Fe element are allowed to form back interaction,
and thus reinforce the total interaction between the inhibitor and
Fe surface. Based on the above findings, the 1IPK inhibitor has a
broad variety of functional adsorption centers such as N, O atoms
and p-electrons of the rings, which donate electrons to the mild
steel surface for bonding. Furthermore, the HOMO and LUMO orbi-
tals, and the optimized structure of 1IPK have shown in Fig. 3. The
green color sites refers to the HOMO orbital (donor electrons orbi-

Fig. 2. Calculated Mullikan charges for 1PK inhibitor using DFT method. Fig. 3. Molecular orbitals distribution (HOMO-LUMO) in the 3D structure of 1IPK.

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E. Abdul Hussein, D.Y. Fanfoon, Raheem A.H. Al-Uqaily et al. Materials Today: Proceedings 42 (2021) 2241–2246

the aromatic rings, which can aid in the electrophilic attack. In 3.4. Adsorption study
addition, the yellow color represent atoms with moderate elec-
tronegativity. The blue zone displays the best positive area for We can predict the adsorption type according to eq. (7) in com-
the inhibitor molecule [15]. The ESP suggests the direction of the paring DE values for a suggested linkage between the surface and
adsorption of the molecule on the metal surface, which is the same the inhibitor [16], Table 3. The proposed surface is Fe and carbon,
direction of carbonyl group. TED and ESP of 1IPK are shown Fig. 4. which is close to be a steel alloy. Optimization processes were done
using PM3 method for the surface (Fe-C), 1IPK and (Fe-C-1IPK). In
the first state, we consider the bond covalent in Fe-C-1IPK as a
chemical bonding, while the other states considered as an interac-
tion (physical), as shown in Fig. 5. The oxygen atom have a high
electron density according to TED and ESP calculations, so it is
the active site in these interactions. Depending on the high DE
obtained in the present study, we can conclude that the adsorption
type is chemical one.

DEPhy or Chem ¼ EðFe  C  1IPKÞ  EðFe  C Þ  Eð1IPK Þ ð7Þ

E (Fe-C-1IPK), E (Fe-C) and E (1IPK) represents the total energy
of the surface with the inhibitor, the surface only and the inhibitor
only, respectively.
In chemisorption, the DE equal to 0.0892H, whereas, in
physisorption is equal to 0.0042H (Table 3).

3.5. Docking calculation

Acidithiobacillus Ferrooxidans (AF) caused the corrosion by

release the hydrogens, which in turn work as electron receptor
[9]. The interaction between AF and inhibitor considered by bind-
ing energy Eb (The measure of the affinity of compounds and the
receptor) and ligand efficiency LE (binding energy per atom of
ligand to receptor protein) [17]. According to Eb and LE value of
6.41 and 0.36 Kcal/mol, respectively, it is more probability to
inhibit the AF bacteria. The high value of Eb meaning strongly
bonding of inhibitor with the corrosion bacteria. The compound
have different sites on receptor and the favor one is that with site
Fig. 4. TED and ESP maps of 1IPK molecule. no. 6 (Fig. 6). In addition, discovery studio visualizer (DSV) pre-
dicted the interaction of inhibitor with the amino acids of AF bac-
teria as shown in Fig. 7. The inhibitor 1IPK showed three
interactions types; LEU (A:62) and VAL (A134) and PHE (A:71).
Table 3
Adsorption parameters calculated by the PM3 method.

Adsorption type E(Fe-C)a E(Fe-C-1IPK)a E(1IPK)a D Ea

4. Experimental prove

Chemical adsorption 154.310 154.462 0.0628 0.0892

Physical adsorption 154.377 0.0042
Reference 8 encompasses all functional sections in which the
inhibition efficiency of acid medium HCl acid at various concentra-
a = Hartree. tion (100, 125, 150 and 200) ppm, and temperatures (25, 35, and
45) oC using polarization and weight reduction techniques. The

Fig. 5. The linkage between the inhibitor and the metal surface.

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E. Abdul Hussein, D.Y. Fanfoon, Raheem A.H. Al-Uqaily et al. Materials Today: Proceedings 42 (2021) 2241–2246

CRediT authorship contribution statement

Ennas Abdul Hussein: Formal analysis, Resources. Dunya Y.

Fanfoon: Formal analysis, Resources. Raheem A.H. Al-Uqaily:
Conceptualization, Investigation. Ali M. Salman: Conceptualiza-
tion, Investigation. Mustafa M. Kadhim: Software, Supervision.
Abbas W. Salman: Writing - review & editing. Zaid M. Abbas:
Writing - review & editing.

Declaration of Competing Interest

The authors declare that they have no known competing finan-

cial interests or personal relationships that could have appeared
to influence the work reported in this paper.

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