| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Outline of Final Research Achievements |
Theoretical analysis has been conducted on how the hydration-induced changes in the vibrational frequencies and IR intensities depend on the hydrogen-bond configurations and how they are correlated to the vibrational Stark effect and the changes in the NMR chemical shifts, focusing on some functional groups that are sensitive to intermolecular interactions such as the CN group of nitrile compounds and the ligands to the heme, including the electronic structural aspects of these groups. For the CN group of a nitrile compound, it has been clarified that, contrary to some previous discussions, the hydration-induced apparently peculiar changes in the stretching frequency and the NMR chemical shift arise from the spatially inhomogeneous nature of electrostatic environment. Together with the cases of other functional groups, a unified understanding on the changes in the spectroscopic properties has been obtained, and a way to constructing electrostatic interaction models has been proposed.
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