The Quest for Pd~II-Pd~II Interactions:Structural and Spectroscopic Studies and Ab Initio Calculations on Dinuclear [Pd_2(CN)_4(mu-diphosphane)_2] Complexes

Bao-Hui Xia; Chi-Ming Che; Zhong-Yuan Zhou

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The Quest for Pd~II-Pd~II Interactions:Structural and Spectroscopic Studies and Ab Initio Calculations on Dinuclear [Pd_2(CN)_4(mu-diphosphane)_2] Complexes

机译：Pd〜II-Pd〜II相互作用的探索：双核[Pd_2（CN）_4（mu-diphosphane）_2]配合物的结构和光谱研究及从头算

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Structural and spectroscopic proiperties of and theoretical investigations on dinuclear [Pd_2(CN)_4(P-P)_2] (P-P=bis(dicyclohexylphosphanyl)-methane (1) bis0dimethylphosphanyl)-methane (2)) and mononuclear trans[Pd(CN)_2(PCy_3)_2] (3) complexes are described X-ray structural analyses reveal Pd...Pd distances fo 3.0432(7) and 3.307(4) A in 1 and 2 respectively The absorption bands at gamma>270 nm in 1 and 2 have 4d->5p electronic-transition character Calculations at te CIS level indicate that the two low-lying dipoleallowed electroninc transition bands in model complex [Pd_2(CN)_4(mu-H_2-PCH_2PH_2)_2] AT 303 AND 289 nm are due to combinations of many ordital transi tions The calculated interaction-energy curve for the skewed dimer [{trans-Pd(CN)_2(PH_3)_2]}_2] is attrative at the MP2 level and implies the existence of a weak Pd~II interaction.

机译：双核[Pd_2（CN）_4（PP）_2]（PP =双（二环己基膦基）-甲烷（1）双0二甲基膦基）-甲烷（2））和单核反[Pd（CN）_2]的结构和光谱性质及理论研究（PCy_3）_2]（3）配合物的描述X射线结构分析显示，Pd ... Pd的距离分别为3.0432（7）和3.307（4）A在1和2中的A在1和2之间的γ> 270 nm处的吸收带2具有4d-> 5p电子跃迁特性te CIS一级的计算表明，模型复合体[Pd_2（CN）_4（mu-H_2-PCH_2PH_2）_2] AT 303和289 nm处的两个低洼偶极子电子跃迁带为由于许多序转换的组合，偏斜二聚体[{trans-Pd（CN）_2（PH_3）_2]} _ 2]的计算的相互作用能曲线在MP2级别上具有吸引力，表明存在弱的Pd〜二，互动。

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《Chemistry: A European journal》 |2003年第13期|共10页
作者
Bao-Hui Xia; Chi-Ming Che; Zhong-Yuan Zhou;
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正文语种 eng
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ab initio calculations; metal-metal interactions; palladium; UV/Vis spectroscopy;

机译：从头算;金属-金属相互作用;钯;UV / Vis光谱;

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1. The Quest for Pd~II-Pd~II Interactions:Structural and Spectroscopic Studies and Ab Initio Calculations on Dinuclear [Pd_2(CN)_4(mu-diphosphane)_2] Complexes [J] . Bao-Hui Xia, Chi-Ming Che, Zhong-Yuan Zhou Chemistry: A European journal . 2003,第13期

机译：Pd〜II-Pd〜II相互作用的探索：双核[Pd_2（CN）_4（mu-diphosphane）_2]配合物的结构和光谱研究及从头算
2. Effects of counter anions on stereospecific interactions through pi-conjugated systems of sulfur-bridged dinuclear cobalt(III)-platinum(II) complexes with optically active penicillaminates: Synthetic, structural, and spectroscopic studies [J] . Yamada Y, Inoue M, Miyashita Y, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2007,第12期

机译：抗衡阴离子通过硫桥联的双核钴（III）-铂（II）与旋光性青霉菌素复合物的π-共轭体系对立体定向相互作用的影响：合成，结构和光谱研究
3. THEORETICAL STUDY OF DINITROGEN ACTIVATION IN DINUCLEAR V(II) AND V(III) HEXACOORDINATED COMPLEXES - AB INITIO CALCULATIONS ON VARIOUS MODEL COMPOUNDS [J] . Re N., Sgamellotti A., Floriani C., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1995,第13期

机译：六元六面体（六价）六面体络合物中双氮活化的理论研究-各种模型化合物的从头算
4. PHotoacoustic spectroscopic study on a pair of hydrate isomers for dinuclear copper(II) complexes with a 26-membered hexaazamacrocycle [C] . Yue-kai Lu, Hai-liang Zhu, Shu-yi Zhang, International conference on photoacoustic and photothermal phenomena . 1999

机译：用26元六氮杂环的一对水合物异构体的光声光谱研究
5. High level ab initio structural and spectroscopic studies of interstellar ion-molecule complexes and interstellar triatomic molecules. [D] . Cotton, C. Eric. 2013

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6. Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface [O] . Chaitanya K. Narula, Lawrence F. Allard, Zili Wu -1

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7. Metal−metal interactions in heterobimetallic d8−d10 complexes. structures and spectroscopic investigation of M‘M‘ ‘(μ-dcpm)2(CN)2+ (M‘ = Pt, Pd; M‘ ‘ = Cu, Ag, Au) and related complexes by uv−vis absorption and resonance raman spectroscopy and ab initio calculations [O] . Xia BH, Zhang HX, Che CM, 2003

机译：杂双金属d8-d10络合物中的金属-金属相互作用。 M'M''（μ-dcpm）2（CN）2 +（M'= Pt，Pd; M''= Cu，Ag，Au）及其相关配合物的结构和光谱研究共振拉曼光谱和从头算
8. A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC- [R] . Lee, Timothy J. 1989

机译：阴离子氢键复合物FH-CN-，FH-NC-，H2O-CN-和H2O-NC-的高水平ab initio研究

The Quest for Pd~II-Pd~II Interactions:Structural and Spectroscopic Studies and Ab Initio Calculations on Dinuclear [Pd_2(CN)_4(mu-diphosphane)_2] Complexes

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