************第５９回尾張コンプレックスセミナー*************
　　　　
題  　目：　水およびアルコールからの水素生成のための均一な
　　　　　　Ru(II)はさみ様水素化物―八面体金属水素化物錯体
　　　　　　の研究と設計

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

発 表 者：　チェルムッタス H. シュレシュ
Speaker ：　Dr. Cherumuttathu H. Suresh

所　  属　 ：  科学工学調査委員会−科学技術融合国立研究所
　　　　　　　 無機理論化学部門
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

日  　時：　 ３月２０日（木）午後１時３０分〜（約１時間）
Date    ：　 Thur. Mar. 20th, 13:30 pm (Almost one hour)

場　  所： 　情報科学研究科３階演習室
Place   ：   3F Seminar Room, Graduate School of 
             Information Science

内　  容：
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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