[Published online Journal of Computer Chemistry, Japan Vol.15, 77-78, by J-STAGE]
<Title:> N3系色素の近赤外線光吸収の理論的設計:スピン禁制励起
<Author(s):> 菅野 翔平, 今村 穣, 波田 雅彦
<Corresponding author E-Mill:> yimamura(at)tmu.ac.jp
<Abstract:> We theoretically examine spin-forbidden excitations for an N3-skeleton Ru dye with a thienyl group and iodine anion by time-dependent density functional theory with spin-orbit coupling. We found that the oscillator strength in the near-infrared region and spin-orbit coupling are enhanced by introducing the thienyl group into bipirydyl ligands.
<Keywords:> Dye sensitizer, Time-dependent density functional theory, Spin-orbit coupling, Spin-forbidden excitation, Oscillator strength
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0031/_article/-char/ja/
<Title:> N3系色素の近赤外線光吸収の理論的設計:スピン禁制励起
<Author(s):> 菅野 翔平, 今村 穣, 波田 雅彦
<Corresponding author E-Mill:> yimamura(at)tmu.ac.jp
<Abstract:> We theoretically examine spin-forbidden excitations for an N3-skeleton Ru dye with a thienyl group and iodine anion by time-dependent density functional theory with spin-orbit coupling. We found that the oscillator strength in the near-infrared region and spin-orbit coupling are enhanced by introducing the thienyl group into bipirydyl ligands.
<Keywords:> Dye sensitizer, Time-dependent density functional theory, Spin-orbit coupling, Spin-forbidden excitation, Oscillator strength
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0031/_article/-char/ja/
