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

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.

Understanding chemical reactivity using the activation strain model

“…The ASM can be applied to all unimolecular and bimolecular reactions in both homogeneous and heterogeneous systems and has been used routinely by theoretical and experimental chemists [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42] . We provide specific examples of the ASM being applied to understand inorganic, organic, and supramolecular chemistries, namely, the transition metal-mediated oxidative addition of C-X bonds in cross-coupling reactions, the reactivity of cycloalkynes in 1,3-dipolar cycloadditions, the reactivity of dihalogen-catalyzed Michael addition reactions, and the bonding mechanism in hydrogen-bonded systems.…”

PyFrag 2019—Automating the exploration and analysis of reaction mechanisms

“…In cases where the reaction path is already available, PyFrag 2019 is also able to import the coordinates and directly proceed with the activation strain analysis workflow using either ADF, Gaussian, ORCA, or Turbomole . ExcelAutomat 1.3 (compatible with Gaussian and GAMESS‐US) and autoDIAS (compatible with Gaussian, ORCA, NWChem, and Q‐Chem) have recently been published and have been shown to be useful in automating the activation strain analysis along a provided reaction coordinate. Note, however, that while making advances toward an automated process, both of these programs are incompatible with ADF and thus are unable to perform the EDA .…”

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis

“…Recently Laloo et al . published an extension to the ExcelAutomat that aims for preparation of input files and plotting of the resulting data . While this makes good progress toward automation of the process, it does not provide a fully automated integration of a DIAS analysis and is limited in features.…”