Automated Building of Organometallic Complexes from 3D Fragments
Automated Building of Organometallic Complexes from 3D Fragments
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DOI：
10.1021/ci5003153
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发表时间：
2014-07-01
影响因子：
5.6
通讯作者：
Jensen, Vidar R.
中科院分区：
文献类型：
--
作者：
Foscato, Marco;Venkatraman, Vishwesh;Jensen, Vidar R.
描述了一种在设计研究中自动构建有机金属物质三维 (3D) 分子模型的方法。来自晶体结构和精确分子水平计算的分子结构片段被用作构建类似化合物的多个分子模型的 3D 构建块。该方法可以精确控制立体化学和几何特征，否则使用常用的 3D 化学结构生成器可能非常具有挑战性，甚至不可能实现。该新方法在均相催化反应的三组活性或亚稳态有机金属物种的构建中进行了测试。该方法的性能与自动生成 3D 模型的常用方法进行了比较，表明所制备的 3D 模型总体上具有更高的准确性，特别是在可自动构建的化学结构类型方面，范围更广，其能力远远超出了标准有机和主族化学。
A method for the automated construction of three-dimensional (3D) molecular models of organometallic species in design studies is described. Molecular structure fragments derived from crystallographic structures and accurate molecular-level calculations are used as 3D building blocks in the construction of multiple molecular models of analogous compounds. The method allows for precise control of stereochemistry and geometrical features that may otherwise be very challenging, or even impossible, to achieve with commonly available generators of 3D chemical structures. The new method was tested in the construction of three sets of active or metastable organometallic species of catalytic reactions in the homogeneous phase. The performance of the method was compared with those of commonly available methods for automated generation of 3D models, demonstrating higher accuracy of the prepared 3D models in general, and, in particular, a much wider range with respect to the kind of chemical structures that can be built automatically, with capabilities far beyond standard organic and main-group chemistry.