| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Outline of Final Research Achievements |
In this study, we have applied our original computational method that efficiently combines molecular dynamics simulation and quantum chemical calculation to analyze the molecular mechanism of photoexcitation dynamics in bisdiimine copper(I) complexes. The results of non-adiabatic molecular dynamics simulations showed that the surrounding solvent molecules have a significant effect on the photoexcitation dynamics. The analysis of the potential energy surface suggests that the singlet highly excited state quickly relaxes to the singlet first excited state. Furthermore, the theoretical analysis of the photophysical properties of various materials such as Au(I) trimer complexes, HBT, and TCNQ were also carried out, and the influence of the solvent on the photophysical properties were particularly clarified.
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