2007 Fiscal Year Final Research Report Summary
Ab initio study on the photochemical reaction of diarylethenes and the molecular design of novel diarylethenes
| Project/Area Number |
18550005
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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 |
Physical chemistry
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| Research Institution | Akita University |
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Principal Investigator |
AMATATSU Yoshiaki Akita University, Fac. of Engineering & Reource Silence, Associate Professor (90241653)
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| Project Period (FY) |
2006 – 2007
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| Keywords | Ab initio Mo method / diarylethene / Photofuntional materials / Molecular Design / π conjugate system / Excited state |
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| Research Abstract |
The π conjugated molecules, which exhibit a wide variety of photochemical behaviors, have been of great interest in experiments and theory. In spite of much effort to elucidate the photochemical behaviors, however, most of them have not been reasonably interpreted yet.
In this research project, we theoretically examined the photochemistry of diarylethenes which are much expected as a molecular photo-memory. We also examined the photochemistry of another π conjugated system of azulenes. Actual results of each research theme are as follows.
1) Conical intersection (CIX) for the photocyclization of diarylethene.
The CIX is the most important ingredients to understand the photochemistry of diarylethene. In the present CASSCF calculation, it is found that the CIX has no symmetry, while both reactant and product has C_2 symmetry.
1) S_1-S_0 internal conversions of azulenes
Azulene is a well-known molecule which violates Kasha's rule. For 50 years, the S_1-S_0 internal conversion of azulene has been extensively examined experimentally and theoretically. In the present study, we first pointed out that azulene takes a non-planar structure at the CIX. We also examined the substituent effect on the internal conversion process of azulenes.
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