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E u r o p e a n C o n g r e s s o n
Advanced Chemistry
Advanced Chemistry 2018
J u l y 1 2 - 1 3 , 2 0 1 8
P a r i s , F r a n c e
Page 38
Journal of Organic & Inorganic Chemistry
ISSN: 2472-1123
E
thylene dimerization is a topic of major fundamental and applied
importance. It has triggered much research and scientific effort to improve
performance of the catalysts used in the industrial scale. Of the metals
studied, titanium-based compounds have been found to be ideally suited,
giving high yields of 1-butene. Computational chemistry, and in particular
density functional theory (DFT), has been proven to give insights for a better
understanding of reaction mechanisms that play a role in homogeneous
catalysis. Vibrational spectroscopy is an excellent method for structural
analysis and the determination of molecular interactions. In this research, the
DFT calculations were done to study optimized structure and theoretical FT-IR
spectroscopic data for the titanium tetrabutoxide as a conventional catalyst
in the ethylene dimerizaiton. In this regard, firstly the B3LYP/LANL2DZ basis
set for Ti atom and B3LYP/6-31G basis set for C, H, and O atoms were used.
After optimization, configuration of the titanium tetrabutoxide structure was
disrupted. Therefore, optimization method was qualified by the B3LYP/6-31+G
(d,p) basis set for all atoms. The results revealed a tetrahedral structure in
gas phase with basic parameters of r(Ti...O) 1.81Å and θ(O—Ti...O) ≈108.39˚.
The comparison of theoretical and experimental frequencies of vibrational
assignments in the FT-IR spectrum showed that all frequencies computed by
the DFT had good agreement with those observed in the experimental results.
FT-IR characterization of Titanium tetrabutoxide catalyst of
ethylene dimerization: a DFT Study
Seyed Hamed Mahdaviani
2
, Zahra Khodadadi
1
and Davood
Soudbar
2
1
Islamic Azad University, Tehran, Iran
2
Arak Petrochemical Company (ARPC), Arak, Iran
Seyed Hamed Mahdaviani et al., J Org Inorg Chem 2018, Volume: 4
DOI: 10.21767/2472-1123-C2-006
Biography
Seyed Hamed Mahdaviani received his BSc degree in Chemical
Engineering from Amirkabir University of Technology, Tehran
and his MSc degree in Chemical Engineering from Iran
University of Science and Technology, Tehran, Iran. He has
many publications including 15 high quality peer-reviewed
papers in scientific journals and international conferences, a
book chapter, an Iran patent and several research and technical
reports. He received several honours and awards for his
outstanding efforts in his research works. In December 2015,
he was selected as the first person of Superior Industrialist
and Distinguished Researcher in the Festival of Research and
Technology of Oil Industry in Tehran, Iran. He has been invited
to the several reputed international conferences as a keynote
speaker. He has received certificate of reviewing from
Elsevier
in
recognition of the review made for
Applied Catalysis A: General
in March 2016.
mahdaviani.h@arpc.ir