The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method,...The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment.展开更多
This work reports on the synthesis and characterization of a series of Schiff-base cobalt(III)complexes 1〜4 that exhibit an obvious catalytic activity for hydrogen production in aqueous solution using fluorescein(FL)a...This work reports on the synthesis and characterization of a series of Schiff-base cobalt(III)complexes 1〜4 that exhibit an obvious catalytic activity for hydrogen production in aqueous solution using fluorescein(FL)and triethanolamine(TEOA)as photosensitizer and electron donor,respectively.The complexes display the capability of splitting of water for H2 evolution.Under optimized conditions,complex 3 shows better properties for photocatalysis,25 mg of which can release 152.3μmol of H_(2) after irradiation for 3 h.The mechanism for light-driven H_(2) production was explored by experiments and density functional theory(DFT).Meanwhile,the reason of releasing hydrogen was explained theoretically in detail.The research results will help to understand the interaction of cobalt complexes with the photosensitizer and design new photocatalysis for the future.展开更多
基金Supported by Anhui university scientific finance fund for distinguished young scholar (2004jq181)
文摘The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment.
基金This work was supported by the Natural Science Foundation of Anhui Province for Distinguished Young Scholars(1808085J24)the Natural Science Foundation of Anhui Province(1808085MB45)+1 种基金the Natural Science Foundation of Educational Committee of Anhui Province(KJ2020A0022)the Excellent Youth Talent Support Program of Anhui Province(gxyq2020101)。
文摘This work reports on the synthesis and characterization of a series of Schiff-base cobalt(III)complexes 1〜4 that exhibit an obvious catalytic activity for hydrogen production in aqueous solution using fluorescein(FL)and triethanolamine(TEOA)as photosensitizer and electron donor,respectively.The complexes display the capability of splitting of water for H2 evolution.Under optimized conditions,complex 3 shows better properties for photocatalysis,25 mg of which can release 152.3μmol of H_(2) after irradiation for 3 h.The mechanism for light-driven H_(2) production was explored by experiments and density functional theory(DFT).Meanwhile,the reason of releasing hydrogen was explained theoretically in detail.The research results will help to understand the interaction of cobalt complexes with the photosensitizer and design new photocatalysis for the future.
