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Theoretical Study on Resonance Raman Spectra of Tetraoxaporphyrin Dication by TDDFT Calculation

Chinese Journal of Chemical Physics 2015年第5期28卷 -页

作者： Guo-bing Wang Hui-qing Zhao Zhen-lin Zhang Wen-lou Wang Dong-ming Chen Department of Chemical Physics University of Science and Technology of China Hefei 230026China Department of Chemistry College of Basic Medicine Anhui Medical University Hefei 230032 China

The B state excited resonance Raman scattering of tetraoxaporphyrin dication (TOP2+) was theoretically studied with DFT/TDDFT calculations and the sum-over-states approach of polarizability including both the A and B terms contributions. The resonance Raman spectra calculated with PBE1PBE, B3LYP, Cam-B3LYP, and B3LYP-D3 functionals are similar to each other in general, with PBE1PBE and B3LYP being better in reproducing resonance Raman intensities in comparison with the experiment. The calculated relative intensities of the totally symmetric modes are excellently consistent with the experiment. The TDDFT calculations manifested a considerable deformation of the B state along the ν2, ν6, ν7, and ν8 modes, which is responsible for the strong resonance Raman intensities of these modes. The resonance Raman intensities of non-totally symmetric modes were calculated to be weaker than the totally symmetric modes by one or two order of magnitude, which qualitatively agrees with the experiment. However, the resonance Raman intensity of the ν10 mode (CβCβ stretch, B1g symmetry) predicted by TDDFT calculations is unexpectedly small whereas that of the ν11 mode (symmetric CαCm stretch, B1g symmetry) is too large, which is assumed to be caused by the Jahn-Teller instability for the B state of TOP2+.

关键词： Tetraoxaporphyrin Resonance Raman TDDFT Excited state structure Franck-Condon mechanism

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Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1＇-Binaphthyl-2,2＇-diamine

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Chinese Journal of Chemical Physics 2017年第1期30卷 7-15,I0001页

作者： Zhen-lin Zhang Wen-lou Wang Shi-lin Liu Dong-ming Chen Department of Chemical Physics University of Science and Technology of China Hefei 230026 China National Synchrotron Radiation Laboratory University of Science and Technology of China Hefei 230029 China

The IR absorption, visible excited normal Raman, and UV-excited near-resonant Raman （UVRR） spectra of 1,1＇-binaphthyl-2,2＇-diamine （BINAM） were measured and analyzed. Density functional theory calculations were carried out to investigate its vibrational frequencies, infrared absorption, normal Raman, and near-resonance Raman intensities. The observed Raman and IR bands of BINAM were assigned with respect to the local vibrations of substituted 2-naphthylamine. Several Raman bands of BINAM were found selectively enhanced in the UVRR in comparison with the normal Raman spectrum. Possible excited state geometry distortion was discussed based on the resonance Raman intensity analysis.

关键词： 1,1'-Binaphthyl-2,2'-diamine Resonance Raman Infrared Density functional theory Molecular vibrations

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Density Functional Theory and Electrochemistry Studies on LiFexMn1-xPO4 Solid Solutions

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Chinese Journal of Chemical Physics 2019年第6期32卷 687-692,I0002,I0013-I0015页

作者： Kang-ping Wang Tao-tao Shen Dong-ming Chen Wen-lou Wang Department of Chemical Physics University of Science and Technology of ChinaHefei 230026China Nano Science and Technology Institute University of Science and Technology of ChinaSuzhou 215123China .Collaborative Innovation center of Suzhou Nano Science and Technology Suzhou 215123China National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei 230029China

The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher than that of the phase-separated mixture of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials by solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage plateau observed in the experiment.

关键词： LiFexMn1-xPO4 Solid solution Solid state synthesis Density functional theory calculation Electrochemical performance

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