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本文提出了一种可快速计算Anion-π作用强度的方法。该方法包含静电、极化和范德华作用。我们将取代苯的C≡N、C―F和C―H化学键作为键偶极,通过阴离子和取代苯的键偶极间相互作用来计算静电作用,根据键偶极大小随着环境变化而改变来计算极化作用。文中所需参数由模拟CCSD(T)/CBS势能曲线而确定。将本文方法应用于一系列卤素阴离子和取代苯间的Anion-π相互作用的快速计算,并与CCSD(T)/CBS方法的计算结果进行了比较。计算结果表明,本文方法得到的势能曲线与CCSD(T)/CBS势能曲线符合很好;与CCSD(T)/CBS方法的计算结果比较,本文方法预测平衡分子间距离均方根偏差为0.004 nm,相互作用能均方根偏差为2.81 k J?mol~(-1),说明本文方法合理可靠。本文方法可望在相关分子材料设计模拟领域发挥作用。
In this paper, we propose a method that can quickly calculate the intensity of Anion-π. The method includes electrostatic, polarization and van der Waals interactions. We will replace benzene C≡N, C-F and C-H chemical bonds as the key dipole, through the anion and substituted benzene bond dipole interaction to calculate the electrostatic interaction, according to the size of the bond dipole as the environment changes To calculate the polarization effect. The parameters required in this paper are determined by simulating the CCSD (T) / CBS potential curves. This method is applied to a series of fast calculations of Anion-π interactions between halogen anions and substituted benzenes, and compared with the results of CCSD (T) / CBS method. The calculation results show that the potential energy curve obtained by this method is in good agreement with the CCSD (T) / CBS potential energy curve. Compared with the results of CCSD (T) / CBS method, the proposed method predicts that the mean square root of equilibrium molecular distance is 0.004 nm , The root mean square deviation of the interaction is 2.81 kJ? Mol ~ (-1), indicating that the method in this paper is reasonable and reliable. This method is expected to play a role in the field of molecular material design and simulation.