Advanced Chemistry

Seyed Hamed Mahdaviani received his B.Sc. degree in Chemical Engineering from Amirkabir University of Technology, Tehran and his M.Sc. 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 honors 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 & 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.

Ethylene 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 ∠(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.

M.Sc.(1990), Ph.D. (2003) University of Plovdiv, Bulgaria. Prof Iliyan Ivanov\'s research interests include synthetic application of alpha-amidoalkilation reaction and development of new methods for obtaining of N-heterocyclic compounds. Prof. Ivanov developed a new alternative method for the synthesis of isoquinoline analogues. Subsequently, the method has been successfully applied for the synthesis of novel beta-carboline, quinazolinone, isochroman and other N- and O- heterocyclic derivatives. He is the author of more than 60 publications in the field of synthesis of heterocyclic compounds.

1,2,3,4-Tetrahydroisoquinolines are very important class of synthetic and natural compounds, which display a broad range of medicinal activities such as antitumor, antibacterial, antiplasmodial, and beta -adrenergic receptor antagonism. Tetrahydroisoquinoline arylated at C-4 shows prominent pharmaceutical activities. Cherylline is a naturally occurring 4-aryl-1,2,3,4- tetrahydroisoquinoline alkaloid which has one stereo center in the molecule. Ibuprofen or 2-(p-isobutyl phenyl) propionic acid belongs to the non-steroidal anti-inflammatory agents with anti-inflammatory activity which has superior to that of salicylate and is similar to phenylbutazone and indomethacin. From this point of view it was interesting for us to synthesis new compounds structurally containing a Cherylline moiety as well as an ibuprofen residue attached thereto. We have successfully synthesize the required amides from the reaction between different substituted 2, 2-diphenylethyl amines with ibuprofen and N, N’-dicyclohexylcarbodiimide. The second step of the synthesis was cyclization of the newly obtained amides in the intramolecular alpha -amidoalkylation reaction conditions. In recent years in the practice as acid catalysts increasingly find use the catalytic systems of acid absorbed on silica. Their application allows both the successful carried out of the reaction, as well as recovery and repeated their consistent application, which identifies them as environmentally friendly - green reagent. In searching of green agents we studied the possibility of application of the system TfOH/SiO2 as heterogeneous acid catalyst in the reaction of intramolecular alpha-amidoalkylation. The same systems in the recent years successfully were applied in a number of acid-catalysed synthetic procedures. They are characterized as environmentally friendly methods to minimize harmful waste products. The obtained new compounds 2 and 3 (Reaxys) are characterized by IR, 1H- and 13C-NMR and MS.