ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model |
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Authors: | Jalal Z A Laloo Nandini Savoo Nassirah Laloo Lydia Rhyman Ponnadurai Ramasami |
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Institution: | 1. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;2. School of Innovative Technologies and Engineering, Department of Creative Arts, Film and Media Technologies, University of Technology, Mauritius, La Tour Koenig, Pointe-aux-Sables 11129 Mauritius |
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Abstract: | 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. |
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Keywords: | automation visual basic for applications spreadsheet activation strain model distortion-interaction model |
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