期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 7, 页码 1622-1626出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp710572f
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- ICREA Funding Source: Custom
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.
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