Theoretical studies on the spectroscopic properties and the substituent effects of pyridyl triazole Os(II) complexes |
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Authors: | YuHui Wu Xin Zhou HongXing Zhang |
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Institution: | (1) State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China |
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Abstract: | To explore the spectroscopic properties of pyridyl triazole Os(II) complexes and how the substituent effects affect the spectroscopic
properties of Os(ptz)2L2] (L=PH3; ptzH=(2-pyridyl)-1,2,4-triazole) (1), Os(bptz)2L2] (bptzH=3-tert-butyl-5-(2-pyridyl)-1,2,4-triazole) (2), Os(fptz)2L2] (fptzH=3-(trifluoreomethyl)-5-(2-pyridyl)-1,2,4-triazole) (3), and Os(fbtz)2L2] (fbtzH=3-(trifluoreomethyl)-5-(4-tert-butyl- 2-pyridyl)-1,2, 4-triazole) (4), the density functional theory (DFT) method
at the B3LYP level was used to optimize the geometrical structures in the ground and excited state. The absorption and emission
properties of the dichloromethane solution were predicted at the time-dependent density functional theory (TD-DFT, B3LYP)
level associated with the PCM solvent effect model, the transitions characters of them were assigned. Important correlations
between substituent effects and emission spectra and the quantum yield have been obtained by comparing and analyzing the calculated
results. |
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Keywords: | pyridyl triazole Os(II) complexes excited state density functional theory TD-DFT substituent effects |
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