1998 Fiscal Year Final Research Report Summary
The Molecular Control and Design for Chemical Reaction Mechanisms of Metal Compounds.
| Project/Area Number |
09650914
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
工業物理化学
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| Research Institution | Osaka Sangyo University |
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Principal Investigator |
SAKAI Shogo Osaka Sangyo University Faculty of Engineering Professor, 工学部, 教授 (40221262)
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| Co-Investigator(Kenkyū-buntansha) |
TAKANE Shinya Osaka Sangyo University Faculty of Engineering Assistant Professor, 工学部, 講師 (20243199)
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| Project Period (FY) |
1997 – 1998
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| Keywords | molecular orbital / carben / CiLC-IRC / Conrotatory / Disrotatory / Ziegler-Natta / Ziegler-Natta反応 |
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| Research Abstract |
We treated three subjects as shown in following ;
(1) The reaction mechanisms of singlet carbene analogs into unsaturated hydrocarbon.
The addition of singlet carbene analogs XR_2 (X=C, Si, Ge, and Sn ; R=H and F) into ethylene have been investigated by ab initio molecular orbital methods. The reaction mechanisms are twi-step processes. The CiLC-IRC analysis showed important singlet excitation character for the transition state.
(2) Theoretical studies on the electrocyclic reaction mechanisms for s-cis butadiene and disilylbutadiene.
The transition states of two reaction pathways (conrotatory and disrotatory) for butadiene and 1,4-disilylbutadiene were obtained by ab initio molecular orbital methods. These mechanisms aking the reaction pathways were analyzed by CiLC-IRC method. The difference between the conrotatory and the disrotatory mechanisms was explained from the biradical character of the terminal carbon (or silicon) atoms.
(3) The Reaction Mechanisms and cocatalysis of Ziegler-Natta polymerization.
As a model of olefin polymerization for a heterogeneous Ziegler-Natta catalyst, the mechanisms of the insertion of ethylene and propylene are studied by ab initio molecular orbital methods.
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