Theoretical study on optical spectra of open-shell singlet condensed-ring conjugated molecular systems

2014 Fiscal Year Final Research Report

• Project/Area Number: 24750017
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Osaka University
• Principal Investigator: KISHI Ryohei 大阪大学, 基礎工学研究科, 助教 (90452408)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 開殻性 / 光学スペクトル / 縮環共役分子 / 理論計算 / 電子状態 / 非線形光学

Outline of Final Research Achievements

We have developed the calculation and analysis methods for clarifying the relationship between the electronic structures and (non)linear optical spectra of open-shell singlet condensed-ring conjugated molecular systems. We have developed the ab initio MO quantum master equation dynamics method for the calculation and analysis of dynamics second-order nonlinear optical response properties, and applied the method in order to clarify the structure-property relationship for substituent effects and frequency dispersions of the SHG spectra of pi-conjugated systems. We have also performed the multi-reference perturbation theory based calculations in order to examine the one and two photon absorption properties of open-shell singlet condensed-ring conjugated molecular systems by comparing the computational results with the experiments. We also considered the open-shell quinoidal oligothiophenes, as well as the localized diradicals, and clarified the structure-NLO property relationships.

Free Research Field

理論化学