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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)(-)
Zhao, Guang-Jiu1; Han, Ke-Li1; Stang, Peter J.2
刊名JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2009-08-01
DOI10.1021/ct900216m
5期:8页:1955-1958
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]PLATINUM(II) COMPLEXES ; WATER ; CATALYSIS ; DYNAMICS ; ACTIVATION ; SOLVATION ; SOLVENTS ; EXCHANGE ; LIGAND ; PT(II)
英文摘要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.
语种英语
WOS记录号WOS:000268720100001
引用统计
被引频次:123[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141481
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
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Zhao, Guang-Jiu,Han, Ke-Li,Stang, Peter J.. 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]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2009,5(8):1955-1958.
APA Zhao, Guang-Jiu,Han, Ke-Li,&Stang, Peter J..(2009).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)(-).JOURNAL OF CHEMICAL THEORY AND COMPUTATION,5(8),1955-1958.
MLA Zhao, Guang-Jiu,et al."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)(-)".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5.8(2009):1955-1958.
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