论文标题
阴离子识别中的tetrel键合：第一原理调查
Tetrel Bonding in Anion Recognition: A First-Principles Investigation
论文作者
论文摘要
使用密度理论（WB97XD）和启动（MP2和CCSD）方法在二十五个分子 - 大动物复合系统[i4tt ... x-]（tt = C，Si，ge，sn和pb; x = f，cl，br，i，at）检查了密度理论（WB97XD）和abibiO（WB97XD）和abibiO（MP2和CCSD）方法，以识别Intride in in 44 halide in in n in triestion的能力。接近。 [i4c ... x-]系列的四键强度和[i4tt ... x-]（tt = si，sn; sn; x = i，at）是弱至中等的，而在其余的16个复合物中，剩下的16个复合物是辅助四键键型，具有非常大的相互作用能量，并且很大的相互作用能量和短tt ... x紧密的接触率。基集叠加误差校正了使用最高级别理论[CCSD（T）/DEF2-TZVPPD]计算出的相互作用能量，范围从-3.0到-112.2 kcal mol-1。相互作用能量的显着变化是由于复合系统平衡几何形状上的相互作用伙伴之间的不同水平的四元键环境而实现的。尽管WB97XD计算的分子间几何形状和[I4TT ... x-]的相互作用能与最高理论水平预测的能量接近，但MP2结果被证明是对一些研究的分子 - 氨基酸复合物系统的误导。为了深入了解所调查的25个分子 - 大动脉络合物中分子间化学键合环境的性质，我们讨论了分别从分子中原子量子理论和独立梯度模型方法应用的基于电荷密度的拓扑和等值特征。
Twenty-five molecule-anion complex systems [I4Tt...X-] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I, At) were examined using density functional theory (wB97XD) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel atoms in molecular entities, I4Tt, to recognize the halide anions when in close proximity. The tetrel bond strength for the [I4C...X-] series, and [I4Tt...X-] (Tt = Si, Sn; X = I, At), was weak-to-moderate, whereas that in the remaining 16 complexes was dative tetrel bond type with very large interaction energies and short Tt...X close contact distances. The basis set superposition error corrected interaction energies calculated with the highest-level theory applied, [CCSD(T)/def2-TZVPPD], ranged from -3.0 to -112.2 kcal mol-1. The significant variation in interaction energies was realized as a result of different levels of tetrel bonding environment between the interacting partners at the equilibrium geometries of the complex systems. Although the wB97XD computed intermolecular geometries and interaction energies of [I4Tt...X-] were close to those predicted by the highest level of theory, the MP2 results were shown to be misleading for some of the molecule-anion complex systems investigated. To provide insight into the nature of the intermolecular chemical bonding environment in the 25 molecule-anion complexes investigated, we discussed the charge density based topological and isosurface features that emanated from the application of quantum theory of atoms in molecules and independent gradient model approaches, respectively.
