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Computational Study of van der Waals Complexes between Borylenes and Hydrocarbons

机译：苯与烃的范德华配合物的计算研究

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摘要

The addition of borylenes (RB) to prototypical carbon-carbon multiple bonds (ethyne, ethene) and the insertion into a C-H bond of methane involves weakly bound van der Waals complexes of the reaction partners according to computational chemistry methods. Geometries of all complexes were optimized using spin-component scaled second-order M?ller–Plesset perturbation theory (SCS-MP2) in combination with a quadruple-ζ (def2-QZVP) basis set. Energies were further refined using the coupled-cluster (CCSD(T)) method in combination with basis sets up to quadruple-ζ quality (def2-QZVP and aug-cc-pVTZ). All of the complexes of borylenes studied correspond to shallow minima on their potential-energy surfaces. Borylene complexes with ethyne are the most stable and those with methane are the least stable ones. Aminoborylene complexes BNHR with ethyne and ethene are stabilized mainly by NH···π interactions. Symmetry-adapted perturbation theory (SAPT) was performed to analyze the nature of the interaction between borylene molecules and hydrocarbons. Most of the ethyne complexes are dominated by electrostatic interactions, whereas for most of the ethene and all of the methane complexes the interaction is mainly dispersive.
机译：根据典型的化学方法，在典型的碳-碳多键（乙炔，乙烯）中添加亚芳基（RB）并将甲烷插入C-H键会涉及反应伙伴的弱结合范德华络合物。使用自旋分量缩放的二阶Müller-Plesset微扰理论（SCS-MP2）结合四倍ζ（def2-QZVP）基础集，优化了所有配合物的几何形状。使用耦合聚类（CCSD（T））方法结合基本质量达到四倍ζ的基础集（def2-QZVP和aug-cc-pVTZ），进一步完善了能量。所研究的所有亚芳基配合物在其势能表面上均对应于浅最小量。乙炔与乙炔的配合物最稳定，甲烷与乙炔的配合物最不稳定。氨基硼苯与乙炔和乙烯的配合物主要通过NH···π相互作用稳定。进行了对称自适应扰动理论（SAPT）来分析硼烯分子与烃之间相互作用的性质。大部分乙炔配合物以静电相互作用为主，而对于大多数乙烯和所有甲烷配合物，相互作用主要是分散的。

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