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ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model
Author(s) -
Laloo Jalal Z. A.,
Savoo Nandini,
Laloo Nassirah,
Rhyman Lydia,
Ramasami Ponnadurai
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25546
Subject(s) - worksheet , computer science , fragment (logic) , programming language , software , process (computing) , automation , visual basic , distortion (music) , computational science , mathematics , mechanical engineering , amplifier , computer network , mathematics education , bandwidth (computing) , engineering
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.