PRESENTS A SEMINAR

Density Functional Modelling of a Single-Molecular Electrocatalyst for Olefin Purification

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

Speaker:

Dr. Rajesh Raju

Department of Chemistry Texas A&M University at Qatar,

Doha, Qatar.

Abstract:

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.

Biography:

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.