MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides

Estarellas C; Quinonero D; Frontera A; Ballester P; Morey J; Costa A; Deya PM

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MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides

机译：MP2研究氟化邻苯二甲酸酐的双sigma / pi-阴离子结合亲和力

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Several complexes of fluorine-substituted phthallic acid anhydrides with chloride anion have been optimized at the RI-MP2(full)/6-31++G** level of theory. The presence of fluorine atoms attached to the aromatic ring increases the acidity of the aromatic hydrogen atoms. The dual sigma/pi-binding affinity of title compounds have been studied by means of ab initio and molecular interaction potential with polarization (MIPp) calculations and Bader's theory of "atoms-in-molecules".

机译：在RI-MP2（full）/ 6-31 ++ G **的理论水平上，已优化了氟取代的邻苯二甲酸酐与氯离子的几种配合物。连接到芳环的氟原子的存在增加了芳族氢原子的酸度。已经通过从头算和具有极化作用的分子相互作用势（MIPp）和“分子中原子”的巴德理论研究了标题化合物的双重sigma / pi结合亲和力。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第7期|共5页
作者
Estarellas C; Quinonero D; Frontera A; Ballester P; Morey J; Costa A; Deya PM;
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正文语种 eng
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关键词
PI-INTERACTIONS; INFRARED-SPECTRA; ELECTRON-DENSITY; AROMATIC-MOLECULES; AB-INITIO; COMPLEXES; RECOGNITION; RINGS; RECEPTORS; MOMENTS;

机译：PI相互作用;红外光谱;电子密度;芳族分子;AB INITIIO;络合物;识别;环;受体;力矩;

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机译：MP2研究氟化邻苯二甲酸酐的双sigma / pi-阴离子结合亲和力
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MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides

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