A novel method for characterization of three-dimensional reaction fields based on electrostatic and steric interactions toward the goal of quantitative analysis and understanding of organic reactions
A novel method for characterization of three-dimensional reaction fields based on electrostatic and steric interactions toward the goal of quantitative analysis and understanding of organic reactions
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DOI：
10.1021/ci9801567
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发表时间：
1999-07-01
期刊：
影响因子：
--
通讯作者：
Nakata, T
中科院分区：
文献类型：
--
作者：
Satoh, H;Itono, S;Nakata, T
一种名为 FRAU（反应分析和理解的场表征）的新颖表征方法，基于与假反应物的静电和空间相互作用对分子周围的场进行数值表征，用于给出控制反应因素的数值测量。 FRAU估计三种特征（FRAU特征），即反应场范围、静电特征和空间特征。 FRAU 特征作为识别试剂结构特征和反应中作用的相似性和差异的判别器的能力已经通过 39 种含有 Mg 或 B 原子的试剂进行了检查。借助自组织映射（SOM）分析这些特征的相似性。在特征、结构和反应中试剂的作用之间发现了良好的对应关系。结果显示 FRAU 能够提供有用的试剂数值表征。
A novel characterization method named FRAU (Field-characterization for reaction analysis and understanding), which numerically characterizes field around molecules based on electrostatic and steric interactions with pseudoreactant, has been developed for giving numeric measures of factors controlling reactions. FRAU estimates three kinds of features (FRAU features), i.e., extent of reaction field, electrostatic features, and steric features. Power of the FRAU features as discriminators recognizing similarities and differences of characteristics of structures and roles of reagents in reactions have been examined by 39 reagents containing Mg or B atoms. Similarities in these features were analyzed with the help of a self-organizing map (SOM). Good correspondences were found between the features, structures, and the role of the reagents in reaction. The results show abilities of FRAU to give useful numeric characterization of reagents.