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Journal of Materials Science and Nanotechnology | Volume: 3
March 20-21, 2019 | London, UK
Materials Science and Materials Chemistry
2
nd
International Conference on
Comparative quantum chemical and dynamic Monte Carlo investigations of the cytisine derivatives as
green inhibitors for corrosion protection of carbon steel in HCl medium.
Aziz Aboulmouhajir, K Sadik
and
N El Hamdani
Hassan II University, Morocco
T
he corrosion of metals and their alloys, which is harmful to
the environment, limits industrial processes by efficiency
as well as by cost. Green corrosion inhibitors are currently the
most sought after, because of their availability, their lower cost,
their biodegradability, the respect of health and environmental
standards and, above all, their extremely high efficiency. This
work focused on the theoretical study of the reactivity of the
three major constitutive of alkaloids namely Cytisine, Dehydro
cytisine and N-methyl cytisine - extracted from seeds of
Retama
Monosperma (L.) Bois
s, a very abundant medicinal plant in the
Abda-Doukkala region of Morocco - as green metal corrosion
inhibitors [1-2], with the aim of rationalizing the relationship
between their molecular structure and their inhibitory
efficiency. In addition to the investigation of regioselectivity
and competitiveness between neutral and protonated entities
in aqueous media, global reactivity was quantified by a variety
of molecular quantum descriptors, while local reactivity was
followed by Fukui indices and molecular electrostatic potential.
Both global and local reactivity show a notable competition
between the three inhibitors, with a priority of Cytisine in both
gas and aqueous phases. Moreover, in order to approach the
interactionmechanics betweenmolecule andmetal surface and
quantify the nature and the adsorption strength of the complex
formed, we have used quantummechanics as well as dynamics
Monte Carlo simulation. All quantum calculations were done in
B3LYP with the aug-cc-pvdz basis set and the C-PCM solvation
model.
Speaker Biography
Aziz Aboulmouhajir has completed his PhD inMolecular Modeling and spectroscopy, at the
age of 25 years from Instelling Antwerpen University in Belgiumwith High Distinction. He is
holder of the STAS Prize of the Royal Academy of Sciences, Letters and Arts of Brussels, in
Belgium. For the last ten years, he was head of the Molecular Modeling and Spectroscopy
E2MS Team at Chouaib Doukkali University. He is currently professor and director of
several thesis projects in Molecular Recognition and spectroscopy in Hassan II University
(Morocco).
e:
aboulmouhajir@gmail.com