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H3PAuPh与(H3PAu)2(1,4-C6H4)2光谱性质的密度泛函研究

矫玉秋 赵 昆 卢贵武

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H3PAuPh与(H3PAu)2(1,4-C6H4)2光谱性质的密度泛函研究

矫玉秋, 赵 昆, 卢贵武

Density functional theory studies on spectral properties of H3PAuPh and (H3PAu)2(1,4-C6H4)2

Jiao Yu-Qiu, Zhao Kun, Lu Gui-Wu
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  • 用密度泛函(DFT)方法优化了配合物H3PAuPh(a),(H3PAu)2(1,4-C6H4)2(b)的基态的几何结构,并用含时密度泛函方法计算了它们的吸收光谱.结果表明配合物a与 b的最低能量吸收谱线的波长分别为257.5 nm和307.6 nm,皆具有C(2p)→Au(6p)电荷转移参与下的pπ
    The structures of the H3PAuPh and (H3PAu)2(1,4-C6H4)2 are optimized using the density functional theory for the ground states. The lowest-energy absorption spectra are calculated by the time-dependent density functional theory,and it is found that the 257.5nm line arises from 1A'→1A' transition for H3PAuPh and the 307.6nm line arises from 1A→1A transition for (H3PAu)2(1,4-C6H4)2. The lowest-energy absorption spectra of the Au complexes have the nature of pπ(aromatic_nucleus)→pπ*(aromatic_nucleus)C(2p)→Au(6p) charge transfer which is accompanied by Au(5d)→Au(6p) transition character. The (H3PAu)2(1,4-C6H4)2 is approximately made up of double H3PAuPh. So the molecular orbitals of (H3PAu)2(1,4-C6H4)2 can be regarded as the compounding of the molecular orbitals of H3PAuPh. The compounding of the molecular orbitals with the reciprocities of pπ* or pπ makes the lowest-energy absorption energy of (H3PAu)2(1,4-C6H4)2 lower than that of H3PAuPh.
    • 基金项目: 国家自然科学基金(批准号:50672132,60778034),教育部科学技术研究重点项目(批准号:107020)资助的课题.
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  • 文章访问数:  6747
  • PDF下载量:  874
  • 被引次数: 0
出版历程
  • 收稿日期:  2007-06-06
  • 修回日期:  2007-07-09
  • 刊出日期:  2008-03-20

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