Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds

Munoz-Castro A; Carey DML; Arratia-Perez R

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Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds

机译：镉（II）多层酞菁化合物的相对论电子结构

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Cadmium phthalocyanines (Pc) give rise to multilayered compounds, which may have potential application in material science. The Cd(II) single macrocycle (1) (C-4v), double decker [CdPc2] (2) (D-4), triple decker [Cd2Pc3] (3) (D-4h) and quadruple decker [Cd3Pc4] (4) (D-4d), are already characterized experimentally. The electronic structures of the multidecker Compounds were compared against the single macrocycle (1) which is used as benchmark. Relativistic electronic structure were carried out via DFT calculations using the two components ZORA Hamiltonian including both scalar and spin-orbit effects. Double point groups were used to take into account the inclusion of the spin-orbit coupling, and their group correlation is shown. The calculations show that the quadruple decker is the most reactive and behaves like a one-dimensional molecular metal.

机译：镉酞菁（Pc）产生多层化合物，这可能在材料科学中具有潜在的应用。 Cd（II）单大环（1）（C-4v），双层[CdPc2]（2）（D-4），三层[Cd2Pc3]（3）（D-4h）和四层[Cd3Pc4]（ 4）（D-4d），已经通过实验表征。将多层化合物的电子结构与用作基准的单个大环（1）进行了比较。相对论性电子结构是通过DFT计算使用ZORA哈密顿量两个分量进行的，包括标量效应和自旋轨道效应。使用双点群考虑了自旋-轨道耦合的存在，并显示了它们的群相关性。计算表明，四层甲板反应性最强，表现得像一维分子金属。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2010年第1期|共5页
作者
Munoz-Castro A; Carey DML; Arratia-Perez R;
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正文语种 eng
中图分类无机化学;
关键词
Cadmium; Phthalocyanines; Multidecker;

机译：镉;酞菁;多分子;

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Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds

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