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题名: 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)(-)
作者: Zhao, Guang-Jiu1;  Han, Ke-Li1;  Stang, Peter J.2
刊名: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
发表日期: 2009-08-01
DOI: 10.1021/ct900216m
卷: 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
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.
关键词[WOS]: PLATINUM(II) COMPLEXES ;  WATER ;  CATALYSIS ;  DYNAMICS ;  ACTIVATION ;  SOLVATION ;  SOLVENTS ;  EXCHANGE ;  LIGAND ;  PT(II)
语种: 英语
WOS记录号: WOS:000268720100001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141481
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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