A study of the cesium cation bonding to carboxylate anions by the kinetic method and quantum chemical calculations

Mayeux C; Gal JF; Charles L; Massi L; Maria PC; Tammiku-Taul J; Lohu EL; Burk P

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A study of the cesium cation bonding to carboxylate anions by the kinetic method and quantum chemical calculations

机译：通过动力学方法和量子化学计算研究铯阳离子与羧酸根阴离子的键合

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Collision-induced dissociation (CID) of the Cs+ heterodimer adducts of the nitrate anion (NO3-) and a variety of substituted benzoates (XBenz(-)) [(XBenz-)(Cs+)(NO3-)](-) produces essentially nitrate and benzoate ions. A plot of the natural logarithm of their intensity ratio, In(I(NO3-/I(XBenz(-))], versus the calculated cesium cation affinity (OFT B3LYP) of the substituted benzoate ions (equivalent to the enthalpy of heterolytic dissociation of the salt) is reasonably linear. This suggests that the kinetic method can be used as a source of data on the intrinsic interaction between the anionic and the cationic moieties in a salt.

机译：硝酸根阴离子（NO3-）和各种取代的苯甲酸酯（XBenz（-））[（XBenz-）（Cs +）（NO3-）]（-）的Cs +异二聚体加合物的碰撞诱导解离（CID）硝酸根和苯甲酸根离子。它们的强度比In（I（NO3- / I（XBenz（-））]的自然对数与计算的取代苯甲酸酯离子的铯阳离子亲和力（OFT B3LYP）的关系图（等效于杂解离解的焓）盐的线性关系是合理的，这表明动力学方法可用作盐中阴离子和阳离子部分之间固有相互作用的数据来源。

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来源
《Journal of mass spectrometry: JMS》 |2010年第5期|共8页
作者
Mayeux C; Gal JF; Charles L; Massi L; Maria PC; Tammiku-Taul J; Lohu EL; Burk P;
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正文语种 eng
中图分类分析化学;
关键词
cesium clusters; cesium cation affinity; anion/cation interaction; DFT calculations; kinetic method;

机译：铯簇;铯阳离子亲和力;阴离子/阳离子相互作用;DFT计算;动力学方法;

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机译：通过动力学方法和量子化学计算研究铯阳离子与羧酸根阴离子的键合
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A study of the cesium cation bonding to carboxylate anions by the kinetic method and quantum chemical calculations

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