Foscato Marco, Venkatraman Vishwesh, Occhipinti Giovanni, Alsberg Bjørn K, Jensen Vidar R
Department of Chemistry, University of Bergen , Allégaten 41, N-5007 Bergen, Norway.
J Chem Inf Model. 2014 Jul 28;54(7):1919-31. doi: 10.1021/ci5003153. Epub 2014 Jul 16.
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.
本文描述了一种在设计研究中自动构建有机金属物种三维（3D）分子模型的方法。从晶体结构和精确的分子水平计算中获得的分子结构片段被用作构建类似化合物多个分子模型的3D构建模块。该方法能够精确控制立体化学和几何特征，而这些特征用常用的3D化学结构生成器实现起来可能极具挑战性，甚至是不可能的。该新方法在构建三组均相催化反应的活性或亚稳有机金属物种时进行了测试。将该方法的性能与常用的3D模型自动生成方法进行了比较，结果表明，总体而言，所制备的3D模型具有更高的准确性，特别是在能够自动构建的化学结构种类方面范围更广，其能力远远超出了标准有机化学和主族化学。
