ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model

Journal of Computational Chemistry
Jalal Z A LalooPonnadurai Ramasami

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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Citations

Jan 12, 2020·Nature Protocols·Pascal VermeerenTrevor A Hamlin
Jun 6, 2019·Journal of Computational Chemistry·Xiaobo SunF Matthias Bickelhaupt
Jul 10, 2019·Journal of Computational Chemistry·Dennis Svatunek, Kendall N Houk
Nov 13, 2019·Journal of Computational Chemistry·Nandini SavooJordi Poater

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