A low cost, high accuracy method for halogen bonding complexes,Physical Chemistry Chemical Physics

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A low cost, high accuracy method for halogen bonding complexes
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-22 , DOI: 10.1039/d0cp05614f
Raphaël Robidas _{1,

2,

3,

4} , Claude Y. Legault _{1,

2,

3,

4} , Stefan M. Huber _{5,

6,

7,

8}

Affiliation

The ONIOM scheme M052X/[Def2TZVP+Def2TZVPD.ECP(I)]:AM1 is shown to represent halogen bond (XB) geometries nearly as well as DFT while being more than two orders of magnitude faster in systems containing >40 atoms. This finding is shown to hold for 40 XB donors, which cover most known backbones, and for a range of neutral and anionic Lewis bases. Complexation free energies can be accurately computed using these geometries and a single-point energy calculation at the DFT level. This approach circumvents the unfavorable scaling of computing time associated with modeling large systems involving halogen bonding.

中文翻译：

一种低成本，高精度的卤素键合配合物方法

已显示ONIOM方案M052X / [Def2TZVP + Def2TZVPD.ECP（I）]：AM1表示的卤素键（XB）几何形状几乎与DFT相同，而在包含40个以上原子的系统中，其代表的速度快了两个数量级。该发现表明适用于40个XB供体，涵盖了大多数已知的骨架，并且适用于一系列中性和阴离子路易斯碱。使用这些几何形状和DFT级别的单点能量计算，可以准确地计算出复合自由能。这种方法避免了与对涉及卤素键的大型系统进行建模相关的计算时间的不利缩放。

更新日期：2021-01-22

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