Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)- Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)Pd(H2O)2]~(2+)(OSO2CF3)~-_2

Guang-Jiu Zhao; Ke-Li Han; Peter J. Stang

首页> 外文期刊>Journal of chemical theory and computation: JCTC >Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)- Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)Pd(H2O)2]~(2+)(OSO2CF3)~-_2

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Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)- Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)Pd(H2O)2]~(2+)(OSO2CF3)~-_2

机译：氢键及其对水合钯（II）配合物的结构和光谱性质的理论见解：顺式[[（dppp）Pd（H2O）2]〜（2+），顺式[[（dppp）-Pd（H2O））（OSO2CF3）]〜+（OSO2CF3）〜-和顺式[[（dppp）Pd（H2O）2]〜（2 +）（OSO2CF3）〜-_2

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Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods have been performed to investigate the ground and excited states of aquo palladium(II) complexes cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)-Pd(H2O)2]~(2+)(OSO2CF3)~-_2. Insights into the influence of hydrogen bonding on the structural and spectral properties of these three aquo Pd(II) complexes are presented. The structures and the HOMO-LUMO energy gap of the three aquo Pd(II) complexes can be markedly influenced by hydrogen bonding interactions. Hydrogen bonds can also significantly influence their absorption spectra.

机译：进行了密度泛函理论（DFT）和时变密度泛函理论（TDDFT）方法研究水合钯（II）配合物顺式[[（dppp）Pd（H2O）2]〜（2+）的基态和激发态。），顺式[[（dppp）Pd（H2O）（OSO2CF3）]〜+（OSO2CF3）〜-和顺式[[（dppp）-Pd（H2O）2]〜（2 +）（OSO2CF3）〜-_2。介绍了氢键对这三种水合钯（II）配合物的结构和光谱性质的影响的见解。三种水合Pd（II）配合物的结构和HOMO-LUMO能隙可受氢键相互作用的显着影响。氢键也会显着影响其吸收光谱。

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《Journal of chemical theory and computation: JCTC》 |2009年第8期|共4页
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Guang-Jiu Zhao; Ke-Li Han; Peter J. Stang;
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1. Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)- Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)Pd(H2O)2]~(2+)(OSO2CF3)~-_2 [J] . Guang-Jiu Zhao, Ke-Li Han, Peter J. Stang Journal of chemical theory and computation: JCTC . 2009,第8期

机译：氢键及其对水合钯（II）配合物的结构和光谱性质的理论见解：顺式[[（dppp）Pd（H2O）2]〜（2+），顺式[[（dppp）-Pd（H2O））（OSO2CF3）]〜+（OSO2CF3）〜-和顺式[[（dppp）Pd（H2O）2]〜（2 +）（OSO2CF3）〜-_2
2. Neutral guest capture via Lewis acid/base molecular square receptors. X-ray crystal structure of {cyclobis[(cis-(dppp)Pt(4-ethynylpyridyl)(2))(cis-(PEt3)(2)Pt)]Ag-2}(+6)(p henazine)-(-OSO2CF3)(6) [J] . Whiteford JA., Huang SD., Stang PJ. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第21期

机译：通过路易斯酸/碱分子平方受体捕获中性客体。 {环双[（顺式-（dppp）Pt（4-乙炔基吡啶基）（2））（顺式-（PEt3）（2）Pt）] Ag-2}（+ 6）（p henazine）-的X射线晶体结构（-OSO2CF3）（6）
3. Synthesis, characterization and catalytic activity in the carbonylation of ethene of cis-[Pd(H2O)(2)(PPh3)(2)]X-2 center dot nH(2)O (X = p-CH3C6H4SO3, n=2; X = CH3SO3, n=0). X-ray structure of cis-[Pd(H2O)(2)(PPh3)(2)](p-CH3C6H4SO3)(2)center dot 2H(2 [J] . Cavinato G, Vavasori A, Toniolo L, Inorganica Chimica Acta . 2004,第9期

机译：顺式-[Pd（H2O）（2）（PPh3）（2）] X-2中心点nH（2）O（X = p-CH3C6H4SO3，n = 2; X ＝ CH 3 SO 3，n ＝ 0）。顺式-[Pd（H2O）（2）（PPh3）（2）]（p-CH3C6H4SO3）（2）中心点2H（2）的X射线结构
4. Crystal structure of unsymmetrical α-diimine palladium(II) complex cis-{ArN=C(Me)–(Et)C=NAr}PdCl2 Ar = 26-(iPr)2C6H3 [O] . Shravan Kumar Ellandula, Cosmos Opoku Amoako, Joel T. Mague, 2017

机译：非对称α-二亚胺钯（II）配合物的顺式ArN = C（Me）–（Et）C = NAr} PdCl2的晶体结构Ar = 26-（iPr）2C6H3
5. Synthesis, characterization and catalytic activity in the carbonylation of ethene of cis-[Pd(H2O)2(PPh3)2]X2 · nH2O (X=p-CH3C6H4SO3, n=2; X=CH3SO3, n=0). X-ray structure of cis-[Pd(H2O)2(PPh3)2](p-CH3C6H4SO3)2 · 2H2O and of cis-[Pd(H2O)2(PPh3)2](CH3SO3)2 · 2CH2Cl2 [O] . CAVINATO G, VAVASORI A, TONIOLO L., 2004

机译：顺式-[Pd（H2O）2（PPh3）2] X2·nH2O（X = p-CH3C6H4SO3，n = 2; X = CH3SO3，n = 0）的合成，表征及羰基催化乙烯活性。顺式[[Pd（H2O）2（PPh3）2]（p-CH3C6H4SO3）2·2H2O和顺式[Pd（H2O）2（PPh3）2]（CH3SO3）2·2CH2Cl2的X射线结构

Theoretical Insights into Hydrogen Bonding and Its Influence on the Structural and Spectral Properties of Aquo Palladium(II) Complexes: cis-[(dppp)Pd(H2O)2]~(2+), cis-[(dppp)- Pd(H2O)(OSO2CF3)]~+(OSO2CF3)~-, and cis-[(dppp)Pd(H2O)2]~(2+)(OSO2CF3)~-_2

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