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Elucidating Solvation Structures of Metal Ions by Infrared Spectroscopy and Quantum Chemical Calculations of Gas-phase Clusters

Elucidating Solvation Structures of Metal Ions by Infrared Spectroscopy and Quantum Chemical Calculations of Gas-phase Clusters
通过红外光谱和气相团簇的量子化学计算阐明金属离子的溶剂化结构
批准号:
17550014
负责人:
OHASHI Kazuhiko
金额:
$2.3万
依托单位:
依托单位国家:
日本
项目类别:
Grant-in-Aid for Scientific Research (C)
财政年份:
2005
资助国家:
日本
项目状态:
已结题
起止时间:
2005 至 2006

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中文摘要
翻译
结合密度泛函理论计算,用红外光解离谱研究了金属离子的溶剂化结构。计算结果表明:1.对于Al/NH_3体系,插入的[H-Al-NH_2]结构比加合的[Al-NH_3]结构的能量要高。然而,由于[H-Al-NH2]中Al原子上的有效电荷较大,增量溶剂化比加合结构更有效地稳定了插入结构。实际上,红外光谱表明,当n[大于或等于]4.2时,[(H-Al-NH_2)(NH_3)_<n-1>]^比[Al-(NH_3)_n]^占优势。在Ag^(H_2O)_3中,第三个H_2O以三配位形式直接与Ag结合,而在Cu^(H_2O)_3中,它占据了二配位铜的第二层中的氢键位置。与在铜中保持二配位的广泛的4s-3D杂化相反,第三H_2O在Ag中以低效的5s-4d杂化方式与Ag相结合。第四个H_2O占据了三配位的银和二配位的铜的第二壳层。当n=5-7时,Cu(H20)n的红外光谱随尺寸的变化表明,双配位结构是进一步溶剂化过程的核心。在Cu^(NH_3)_3中,三个NH_3分子以三配位的形式直接与铜键合。当n=4和5时,Cu^(NH3)n的红外光谱表明存在多个不同配位数(2,3和4)的异构体。但是,随着n的增加,双配位异构体的重要性逐渐增大,直到n=8时才占优势。这些结果表明,与Cu^(H2O)n一样,Cu^有很强的采用双线性配位的倾向。
英文摘要
Solvation structures of metal ions are explored by infrared (IR) photodissociation spectroscopy with the aid of density functional theory calculations. Selected examples of the results are as follows :1. For Al / NH_3 system, the inserted [H-Al-NH_2]^+ structure is calculated to be higher in energy than the adduct [Al-NH_3]^+ structure. However, incremental solvation stabilizes the inserted structure more efficiently than the adduct structure, because of a larger effective charge on the Al atom in [H-Al-NH2]+. Actually, the IR spectra show that the [(H-Al-NH_2)(NH_3)_<n-1>]^+ ions are predominant over [Al-(NH_3)_n]^+ for n【greater than or equal】4.2. The third H_2O attaches directly to Ag+ in a tri-coordinated form in Ag^+(H_2O)_3,while it occupies a hydrogen-bonding site in the second shell of the di-coordinated Cu+ in Cu^+(H_2O)_3. The preference of the tri-coordination is attributable to the inefficient 5s-4d hybridization in Ag+, in contrast to the extensive 4s-3d hybridization in Cu+ which retains the di-coordination. The fourth H_2O occupies the second shells of the tri-coordinated Ag+ and the di-coordinated Cu^+. Size dependent variations in the IR spectra of Cu+(H20)n, for n = 5-7 suggest that the di-coordinated structure acts as the core of further solvation processes.3. In Cu^+(NH_3)_3, three NH_3 molecules are bonded directly to Cu+ in a tri-coordinated form. The IR spectra of Cu^+(NH_3)_n with n = 4 and 5 suggest the coexistence of multiple isomers, which have different coordination numbers (2, 3, and 4). With increasing n, however, the di-coordinated isomer is of growing importance until becoming predominant at n = 8. These results signify a strong tendency of Cu^+ to adopt the twofold linear coordination, as in the case of Cu^+(H_2O)_n.
期刊论文(10)
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Coordination and solvation of noble metal ions:Infrared spectroscopy of Ag^+(H_2O)_n
贵金属离子的配位与溶剂化:Ag^(H_2O)_n的红外光谱
DOI: --
发表时间: 2007
期刊: Eur.Phys.J.D 43
影响因子: --
作者: [Okubo, M., T.Yamamoto, Takuro Iino]
通讯作者: Takuro Iino
DOI: 10.1063/1.2730830
发表时间: 2007-05
期刊: The Journal of chemical physics
影响因子: --
作者: [T. Iino;K. Ohashi;Kazuya Inoue;K. Judai;N. Nishi;H. Sekiya]
通讯作者: T. Iino;K. Ohashi;Kazuya Inoue;K. Judai;N. Nishi;H. Sekiya
Infrared photodissociation spectra and solvation structures of Cu^+(H_2O)_n (n= 1-4)
Cu^(H_2O)_n (n= 1-4)的红外光解离光谱和溶剂化结构
DOI: --
发表时间: 2006
期刊: Chemical Physics Letters 427
影响因子: --
作者: [T. Shimizu, W. Oohara, and R. Hatakeyama, Y.Mune, T. Shimizu, T.Iino]
通讯作者: T.Iino
Infrared photodissociation spectroscopy of [Al(NH_3)_n]^+ (n = 1-5)
[Al(NH_3)_n]^ (n = 1-5) 的红外光解光谱
DOI: --
发表时间: 2006
期刊: Chemical Physics Letters 419
影响因子: --
作者: [Y.Mune, K.Ohashi, et al.]
通讯作者: et al.
The search for the candidate molecule for the vaccine to control a wide range of ectoparasite species of chickens
  • 批准号:
    20H03137
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
  • 资助金额:
    $11.48万
  • 财政年份:
    2020
  • 负责人:
    OHASHI Kazuhiko
  • 依托单位:
Asset Pricing and Portfolio Management Using Higher-Order Moment (Volatility and Skewness)
  • 批准号:
    18H00872
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
  • 资助金额:
    $8.74万
  • 财政年份:
    2018
  • 负责人:
    OHASHI Kazuhiko
  • 依托单位:
Comprehensive analysis of molecules expressed on the midgut of poultry red mites for the development of new anti-mite vaccines
  • 批准号:
    16K15043
  • 项目类别:
    Grant-in-Aid for Challenging Exploratory Research
  • 资助金额:
    $2.33万
  • 财政年份:
    2016
  • 负责人:
    OHASHI Kazuhiko
  • 依托单位:
Analysis of genetic polymorphism of poultry red mites in the world and search for candidate molecules of anti-mite vaccines
  • 批准号:
    16H05804
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
  • 资助金额:
    $10.57万
  • 财政年份:
    2016
  • 负责人:
    OHASHI Kazuhiko
  • 依托单位:
海外基金