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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complex Formation between Anisole and Boron Trifluoride:Structural and Binding Properties
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Complex Formation between Anisole and Boron Trifluoride:Structural and Binding Properties

机译：苯甲醚和三氟化硼之间的络合物形成：结构和结合性能

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摘要

The structures,energetics,and binding characteristics of complexes formed between anisole(C6H5OCH3)and boron trifluoride(BF3)were investigated using MP2 and B3LYP methods with 6-31+G(d,p)and 6-311+G(d,p)basis sets.Among the complexes with a 1:1 ratio of C6H5OCH3 to BF3,both B3LYP and MP2 methods predict the same structures and relative stability of the isomers;however,the B3LYP binding energies are smaller than the MP2 energies.Furthermore,the weaker the interaction,the greater the discrepancy in binding energy.The charge decomposition analysis(CDA)showed that there are two types of complexes:the Lewis acid-base adduct and the van der Waals complexes.The CDA results also illustrated that there is a significant donation from the oxygen lone pair electrons to the boron vacant orbital in the adduct.The van der Waals complexes were formed through the aromatic ring and BF3 interaction or through the H and F interactions.The MP2 results showed that the formation of adduct at room temperature is thermodynamically favorable.Among the 1:2 C6H5OCH3-BF3 complexes,the most stable structure consists of both the Lewis acid-base and van der Waals binding;i.e.,one BF3 binds with C6H5OCH3 to form C6H5OCH3·BF3 adduct,while the other BF3 binds with this adduct through van der Waals interactions.The calculated binding energy of the 1:1 complex is close to the experimental heat of formation,which suggests that the 1:1 complexes are the most likely species in the C6H5OCH3 and BF3 mixture.
机译：用MP2和B3LYP方法研究了苯甲醚（C6H5OCH3）与三氟化硼（BF3）形成的配合物的结构，能级和结合特性，化合物6-31 + G（d，p）和6-311 + G（d，p）在C6H5OCH3与BF3比例为1：1的配合物中，B3LYP和MP2方法都预测异构体具有相同的结构和相对稳定性;但是B3LYP的结合能小于MP2的能。电荷分解分析（CDA）表明，有两种类型的配合物：路易斯酸碱加合物和范德华配合物。CDA结果还表明存在一种氧孤对电子对加合物中的硼空轨道有重要的贡献。范德华配合物是通过芳环和BF3相互作用或通过H和F相互作用形成的。MP2结果表明，在室温下形成加合物温度在1：2 C6H5OCH3-BF3配合物中，最稳定的结构由路易斯酸碱和范德华结合;即，一个BF3与C6H5OCH3结合形成C6H5OCH3·BF3加合物，而另一个BF3 1：1配合物的计算结合能与实验形成热接近，这表明1：1配合物是C6H5OCH3和BF3混合物中最可能存在的物种。

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