The states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond int...The states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond intensities of the caged states have become much stronger.展开更多
A new complex Ir（ppy）2（Hpda）（Hppy=2-phenylpyridine, H2pda=pyridine-2,3-dicarboxylic acid） has been synthesized and characterized. According to single-crystal X-ray diffraction analyses, the title complex crystal...A new complex Ir（ppy）2（Hpda）（Hppy=2-phenylpyridine, H2pda=pyridine-2,3-dicarboxylic acid） has been synthesized and characterized. According to single-crystal X-ray diffraction analyses, the title complex crystallizes in the monoclinic system, space group P21/n with a=8.5708（10）, b=22.685（2）, c=12.5722（15） , β=96.19（1）°, V=2430.2（5） 3, C（29）H（20）N3O4 Ir, Mr=666.22, Z=4, Dc=1.833 g/cm3, F（000）=1304, μ=5.54 mm（-1）, λ（Mo Kα）=0.71073 , GOOF=1.02, the final R=0.049 and w R=0.119 for 4680 independent reflections with Rint=0.069. The title complex is of mononuclear structure. Intermolecular C–H···O hydrogen bonds and π-π stacking interactions result in the formation of a 3D supramolecular network. Photoluminescent spectra show that one intense emission band with the maximum of 516 nm can be observed in the title complex.展开更多
The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the ...The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the focus is on the cage effect of C60, and the concept of caged state is put forward. The results show that the bond lengths in the caged states are not much different from those in their corresponding free states, but the bond intensities in the caged states are much greater than those in their corresponding free states.展开更多
文摘The states of small molecule H2 and N2 in the Coo cage have been studied. It is shown that the molecular stable configUrations of the caged states exhibits little change compared with the free states, but the bond intensities of the caged states have become much stronger.
基金supported by the National Natural Science Foundation of China(21101013,21276022)Beijing Higher Education Young Elite Teacher Project(YETP0393)
文摘A new complex Ir（ppy）2（Hpda）（Hppy=2-phenylpyridine, H2pda=pyridine-2,3-dicarboxylic acid） has been synthesized and characterized. According to single-crystal X-ray diffraction analyses, the title complex crystallizes in the monoclinic system, space group P21/n with a=8.5708（10）, b=22.685（2）, c=12.5722（15） , β=96.19（1）°, V=2430.2（5） 3, C（29）H（20）N3O4 Ir, Mr=666.22, Z=4, Dc=1.833 g/cm3, F（000）=1304, μ=5.54 mm（-1）, λ（Mo Kα）=0.71073 , GOOF=1.02, the final R=0.049 and w R=0.119 for 4680 independent reflections with Rint=0.069. The title complex is of mononuclear structure. Intermolecular C–H···O hydrogen bonds and π-π stacking interactions result in the formation of a 3D supramolecular network. Photoluminescent spectra show that one intense emission band with the maximum of 516 nm can be observed in the title complex.
文摘The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the focus is on the cage effect of C60, and the concept of caged state is put forward. The results show that the bond lengths in the caged states are not much different from those in their corresponding free states, but the bond intensities in the caged states are much greater than those in their corresponding free states.
