ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model,Journal of Computational Chemistry

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ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-08-24 , DOI: 10.1002/jcc.25546
Jalal Z. A. Laloo ₁ , Nandini Savoo ₁ , Nassirah Laloo ₂ , Lydia Rhyman _{1,

3} , Ponnadurai Ramasami _{1,

3}

Affiliation

The distortion/interaction‐activation strain model (D/I‐ASM), a fragment analysis method, is applied to study the structure–reactivity relationship in reactions. The application of D/I‐ASM involves the generation of input files for points along a reaction profile, submission of input files to a quantum software package, processing of parameters from the resulting output files and generation of graphical plots. The ExcelAutomat tool (Laloo et al., J. Comput. Aided Mol. Des. 2017, 31, 667) provides a framework and library in Visual Basic for Application programming language to process such files. New routines were written in ExcelAutomat 1.3 to facilitate processing of files for D/I‐ASM. The worksheet “ASM” was included where initial parameters needed can be defined. The routines for D/I‐ASM were tested successfully on bimolecular nucleophilic substitution, cycloaddition, and barrierless reactions. The automation of fragment analysis by ExcelAutomat 1.3 is compatible with Microsoft Excel and LibreOffice Calc. The extensible tool processes files from Gaussian and GAMESS‐US packages. © 2018 Wiley Periodicals, Inc.

中文翻译：

ExcelAutomat 1.3：基于变形/相互作用-激活应变模型的碎片分析

变形/相互作用-活化应变模型（D/I-ASM）是一种片段分析方法，用于研究反应中的结构-反应性关系。D/I-ASM 的应用涉及为沿反应曲线的点生成输入文件、将输入文件提交给量子软件包、处理来自结果输出文件的参数以及生成图形。ExcelAutomat 工具（Laloo 等人，J. Comput. Aided Mol. Des. 2017, 31, 667）在 Visual Basic 中为应用程序编程语言提供了一个框架和库来处理此类文件。在 ExcelAutomat 1.3 中编写了新例程，以促进 D/I-ASM 文件的处理。工作表“ASM”包含在可以定义所需初始参数的地方。D/I-ASM 的程序在双分子亲核取代、环加成和无障碍反应中得到了成功测试。ExcelAutomat 1.3 的片段分析自动化与 Microsoft Excel 和 LibreOffice Calc 兼容。可扩展工具处理来自 Gaussian 和 GAMESS-US 包的文件。© 2018 Wiley Periodicals, Inc.

更新日期：2018-08-24

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