| Project/Area Number |
07554036
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 試験 |
|---|
| Research Field |
機能・物性・材料
|
|---|
| Research Institution | Sasebo National College of Technology |
|---|
Principal Investigator |
HIRAYAMA Shun-ichi Sasebo National College of Technology, Associate Professor, 助教授 (00249880)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
HIRATA Yutaka Sasebo National College of Technology, Associate Professor, 助教授 (40212170)
|
|---|
| Project Period (FY) |
1995 – 1996
|
| Project Status |
Completed (Fiscal Year 1996)
|
| Budget Amount *help |
¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 1996: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1995: ¥2,800,000 (Direct Cost: ¥2,800,000)
|
|---|
| Keywords | troponoid / thiocrown ether / mercury ion / molecular orbital calculation / molecular mechanics calculation / ionophore / トロボノイド |
|---|
| Research Abstract |
Crown ethers have playd an important role in host-guest chemistry since the discovery of the formation of their complexes with various metal ions. At the same time, considerable attention has been devoted to the development of new ionophores to achieve selective complexation with metal ions. On the other hand, tropolones enols of a cyclic alpha-diketone also form complexes with metal ions. Based on these observations, I was interested in the host-guest chemistry of the crown ethers with a troponoid unit, which have two complexing sites. Then, I have synthesized Hg^<2+> -capturing dithiocrown ethers of troponoids.
So far, the complex structures of the dithiocrown ethers with HgCl_2 were determined by X-ray crystallography, and were estimated by molecular mechanics calculations and semi-empirical molecular orbital calculations (ANCHOR II).
In this study, semi-empirical molecular orbital calculations (CAChe) of the troponoid dithiocrown ether-mercury complex have been carried out, and ab initio molecilar orbital calculations have been performed on hypothetical molecule "troponoid crown ether" -lithium complex.
Carbonyl group of tropone plays an important role in the complexation with metal ion.
|
