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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
Conformational stability, vibrational spectral assignments, UV-Vis, NMR, NBO, HOMO-LUMO and NLO
properties of a series of trimethyl-pentane based on DFT calculations
Aziz Aboulmouhajir, MHachim, K Sadik
and
S Byadi
Hassan II University, Morocco
T
he structure of a hydrocarbon fuel has a profound impact
on its ignition and other combustion properties. Based
on experimental studies, the roles of fundamental kinetic
properties of these hydrocarbon fuels on ignition rates have
become clearer. Trimethyls pentane (TMP) compounds are of
particular industrial interest as they are used in commercial
gasoline to increase the octane number because their ability to
withstand compression and reducing contribution to pollution.
Then, it is necessary to identify the right computational method
for modeling them, especially their conformational isomerism
and their rich infrared and Raman vibrational spectra. In the
present work, the theoretical study was carried out by DFT
quantum methods for a series of trimethylpentane molecular
(2,2,4-, 2,2,3-, 2,3,3- and 2,3,4-TMP), in order to have insight
into electronic properties of each studied molecule and to
differentiate between its conformers. After the conformational
optimization, the rotational barriers between the most stable
conformers have been calculated. The Natural bond orbital
(NBO) analysis have also been carried out to analyze the
effects of intramolecular charge transfer. HOMO and LUMO
frontier orbitals, molecular electrostatic potential (MEP), the
polarizability (α) and first order hyperpolarizability (β) and
related properties were calculated. In addition to NMR and UV
simulations, the normal mode calculations of the most stable
conformers using a scaled force field in terms of non-redundant
local symmetry coordinates have been made to approach the
vibrational spectra temperature dependency.
Speaker Biography
Aziz Aboulmouhajir has completed his PhD in Molecular Modeling and spectroscopy,
at the age of 25 years from Instelling Antwerpen University in Belgium with 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