Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts

Sutton Catherine C. R.; da Silva Gabriel; Franks George V.

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Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts

机译：水性金属羧酸盐配合物的红外光谱建模：键合几何形状与拉伸模式波数移位之间的相关性

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A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal-carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate C-O bond lengths and O-C-O angle.

机译：广泛使用的原理是，与金属中心键结合后，羧酸盐拉伸模式的波数移位可用于推断结合的几何结构是单齿还是双齿。我们已经从头开始对水性金属羧酸盐配合物进行了建模，测试了该原理，并证明了它确实成立。通过模拟乙酸盐和甲酸在水溶液中与一系列阳离子的键合来预测金属-羧酸盐配合物的红外光谱，并报道了对称和反对称振动模式的波数。此外，我们已经表明，这些波数的变化主要是由于与金属的键合如何改变了羧酸根C-O键长和O-C-O角而发生的。

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《Chemistry: A European journal》 |2015年第18期|共5页
作者
Sutton Catherine C. R.; da Silva Gabriel; Franks George V.;
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正文语种 eng
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carboxylate ligands; carboxylic acids; chelates; computational chemistry; IR spectroscopy;

机译：羧酸酯配体;羧酸;螯合物;计算化学;红外光谱;

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1. Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts [J] . Sutton Catherine C. R., da Silva Gabriel, Franks George V. Chemistry: A European journal . 2015,第18期

机译：水性金属羧酸盐配合物的红外光谱建模：键合几何形状与拉伸模式波数移位之间的相关性
2. A New Relationship between Bond Distances and Bond Stretching Wavenumbers of NO in Complexes, Clusters, and Adsorbed on Single Crystal Metal Surfaces: A Vibrational Spectrodiffractometric Analysis [J] . Carlos De La Cruz, Nestor Cubilldn, Sadiel Ortega-Broche Chemical Physics Research Journal . 2013,第1a2期

机译：络合物，团簇和单晶金属表面吸附NO的键距与键拉伸波数之间的新关系：振动光谱法分析
3. Synthesis and structural characterization of di- and tetranuclear zinc complexes with phenolate and carboxylate bridges. Correlations between C-13 NMR chemical shifts and carboxylate binding modes [J] . Ye BH., Li XY., Williams ID., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2002,第24期

机译：具有酚盐和羧酸盐桥的二核和四核锌配合物的合成和结构表征。 C-13 NMR化学位移与羧酸盐结合模式之间的相关性
4. Robust Raman Spectral Decomposition with Wavenumber Shifts Parametric Modelling [C] . Mehrdad Yaghoobi 2017 Sensor Signal Processing for Defence Conference . 2017

机译：具有波数移位参数建模的鲁棒拉曼光谱分解
5. The cleavage of strong carbon-sulfur bonds by transition metal complexes: Homogeneous models of the hydrodesulfurization reaction. [D] . Vicic, David Anthony. 1999

机译：过渡金属络合物对强碳-硫键的裂解：加氢脱硫反应的均质模型。
6. Hyaluronan: the absence of amide–carboxylate hydrogen bonds and the chain conformation in aqueous solution are incompatible with stable secondary and tertiary structure models [O] . Charles D. Blundell, Paul L. Deangelis, Andrew Almond 2006

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7. Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts [O] . Catherine C. R. Sutton, Gabriel da Silva, George V. Franks 2015

机译：含水金属羧酸盐复合物的IR光谱：粘接几何形状与拉伸模式波数偏移之间的相关性
8. Chemistry of Polynuclear Metal Complexes with Bridging Carbene or Carbyne Ligands. Part 90. (1) Synthesis of the Complexes (W2M2(mu-CO)(mu-CMe)(mu3-CMe)-(Mu-PPh2)2(CO)3(eta-C5H5)2) (M = Rh or Ir) and Related Tetra- and Penta-nuclear Metal Compounds: Interconversion of Ketenyl and Lambda(5) -Phospha-alkyne Ligands Bridging Tungsten-Rhodium Bonds. [R] . Davies, S. J., Stone, F. G. 1989

机译：具有桥接卡宾或卡宾配体的多核金属配合物的化学。部分90.（1）配合物的合成（W2m2（mu-CO）（mu-Cme）（mu3-Cme） - （mu-pph2）2（CO）3（eta-C5H5）2）（m = Rh或Ir）和相关的四核和五核金属化合物：Ketenyl和Lambda（5）-phospha-alkyne配体桥联钨 - 铑键的相互转化。

Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts

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