************OWARI COMPLEX SEMINAR LIX*************

Title : Design and Study of Homogeneous Ru(II) 
        Pincer Hydride and Octahedral Metal 
        Hydride Complexes for Hydrogen Production 
        from Water and Alcohol

Speaker : Dr. Cherumuttathu H. Suresh

Affiliation : 
Inorganic & Theoretical Chemistry Section,
Commission on Science and Technology for 
Development (CSTD), 
Council of Scientific & Industrial Research (CSIR)-
National Institute for Interdisciplinary Science 
and Technology (NIIST), India

Date : Thur. Mar. 20th, 13:30 pm (Almost one hour)

Place : 3F Seminar Room, Graduate School of 
        Information Science

Abstract :
The TPSS level of DFT is used to study the 
generation of H2 from water, catalyzed by 
(PNN)Ru(CO)H (PNN = C5H3N(CHPtBu2)(CH2NEt2)) 
complex. A new mechanism involving the formation 
of an H2-intermediate will be described for this 
reaction. This mechanism operates without the 
co-operation of the aromatization-dearomatization 
processes of the pincer ligand and the metal. 
Further, the coupling of EtNH2 and EtOH leading 
to the elimination of H2 through auto-tandem 
pathways catalyzed by (PNP)Ru(CO)H complex (PNP =
C5H3N(CH2PtBu2)(CHPtBu2) or 
C5H3N(CH2PisoPr2)(CHPisoPr2)) 
will be described. Moreover, the reaction of water 
with octahedral W, Mo and Cr hydride complexes 
will be described on the basis of three different 
mechanisms. Our results suggest that group VI 
complexes are attractive targets for 
the design of water splitting reactions. On the 
basis of molecular electrostatic potential (MESP) 
at the hydride nucleus (VH) and quantification of 
hydridic character, new designs of pincer Ru 
complexes for water splitting reaction will be 
described.

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