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Density Functional Modelling Of A Single-Molecular Electrocatalyst For Olefin Purification

Date: Wednesday, March 30th, 2016
Time: 11:00 AM
Location: Building 4, Room 125


Dr. Rajesh Raju
Department of Chemistry Texas A&M University at Qatar,
Doha, Qatar.

Olefin purification is an important process in chemical industry because organic feedstocks are largely olefin based. The traditional method, cryogenic distillation is energy intensive and contributes approximately 75% of the total olefin production cost. In 2001, Wang and Stiefel proposed that nickel dithiolene complexes [Ni(S2C2(CF3)2)2 and Ni(S2C2(CN)2)2] can be used as possible alternative method for the separation of olefins from impurities such as H2O, H2S, and CO as 
they selectively and reversibly binds with olefins.1 However, later experimental studies demonstrated that in the absence of anionic nickel complex, decomposition products are preferred on olefin binding which limits their practical application in an industrial scale.2 In the present talk, I will discuss how we used computational modelling methods for the design of novel olefin purification catalysts based on nickel dithiolene complexes that blocks the unfavorable decomposition routes without the need of a reduced anionic co-catalyst. We designed a number of single-molecular olefin purification catalysts starting from nickel bis(dithiolene) complexes by varying ligand donor atoms and substituent groups and studied in detail their binding activity with olefins and the possible catalytic pathways. The major focus would be on analogous diseleonolene complexes, the olefin binding reactions of which have not been reported yet. These results have significant implication for new alternatives in olefin purification for the petrochemical industry.
Dr. Rajesh received his BSc Chemistry and MSc Chemistry from the Mahatma Gandhi University and the Cochin University of Science Technology  in 2002 and 2004, both with first rank and university gold medal. He received Junior Research Fellowship (JRF) from Indian government and spent one year at the University of Hyderabad, India as  a JRF fellow. In 2006, he moved to  University of Manchester, UK to pursue PhD in computational chemistry  with Prof. Ian Hillier and  Dr. Neil Burton after receiving the prestigious Oversearch Research Fellowship and graduated in 2010.  In 2010 he moved to USA for his postdoctoral research and worked as a postdoctoral research fellow at the University of Cincinnati and Texas A&M University from 2010 to 2012.  In 2012, he moved the Qatar Campus of Texas A&M University from the main campus. His current research focus is on Computational Catalysis  with an interest in  the design and development of novel high-efficient catalysts for various chemical transformations.
Courtesy: SAICSC- ACS
There will be a get-together with refreshments at 10:45-11:00 a.m.
​All faculty, researchers and graduate students are invited to attend.